Job ID(s):

Get results

Results

Download as: CSV TSV

CompoundTarget IDProtein nameProtein familyGene symbolGene IDOrganismScoreRank

[1] Untitled

Original SMILES:
n1(nc(c(c1)C(=O)Nc1c(cccc1)c1cc(c(c(c1)F)F)F)C(F)F)C

Prepared SMILES:
Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F

P08684Cytochrome P450 3A4 (EC 1.14.14.-) (1,8-cineole 2-exo-monooxygenase) (EC 1.14.14.56) (Albendazole ...Cytochrome P450 familyCYP3A41576;Homo sapiens (Human)0.02805271
P00918Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonate dehydratase II) (Carbonic anhydrase ...Alpha-carbonic anhydrase familyCA2760;Homo sapiens (Human)0.02543072
Q9NUW8Tyrosyl-DNA phosphodiesterase 1 (Tyr-DNA phosphodiesterase 1) (EC 3.1.4.-)Tyrosyl-DNA phosphodiesterase familyTDP155775;Homo sapiens (Human)0.02435663
P35968Vascular endothelial growth factor receptor 2 (VEGFR-2) (EC 2.7.10.1) (Fetal ...Protein kinase superfamily, Tyr protein kinase family, CSF-1/PDGF receptor subfamilyKDR3791;Homo sapiens (Human)0.0237854
Q12809Potassium voltage-gated channel subfamily H member 2 (Eag homolog) (Ether-a-go-go-related ...Potassium channel family, H (Eag) (TC 1.A.1.20) subfamily, Kv11.1/KCNH2 sub-subfamilyKCNH23757;Homo sapiens (Human)0.02176945
P56817Beta-secretase 1 (EC 3.4.23.46) (Aspartyl protease 2) (ASP2) (Asp 2) ...Peptidase A1 familyBACE123621;Homo sapiens (Human)0.01954396
P10635Cytochrome P450 2D6 (EC 1.14.14.1) (CYPIID6) (Cholesterol 25-hydroxylase) (Cytochrome P450-DB1) ...Cytochrome P450 familyCYP2D61565;Homo sapiens (Human)0.01799417
P00915Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonate dehydratase I) (Carbonic anhydrase ...Alpha-carbonic anhydrase familyCA1759;Homo sapiens (Human)0.01795258
P23141Liver carboxylesterase 1 (Acyl-coenzyme A:cholesterol acyltransferase) (ACAT) (Brain carboxylesterase hBr1) ...Type-B carboxylesterase/lipase familyCES11066;Homo sapiens (Human)0.01765629
P05177Cytochrome P450 1A2 (EC 1.14.14.1) (CYPIA2) (Cholesterol 25-hydroxylase) (Cytochrome P(3)450) ...Cytochrome P450 familyCYP1A21544;Homo sapiens (Human)0.017347510
P06239Tyrosine-protein kinase Lck (EC 2.7.10.2) (Leukocyte C-terminal Src kinase) (LSK) ...Protein kinase superfamily, Tyr protein kinase family, SRC subfamilyLCK3932;Homo sapiens (Human)0.016723811
P282235-hydroxytryptamine receptor 2A (5-HT-2) (5-HT-2A) (Serotonin receptor 2A)G-protein coupled receptor 1 familyHTR2A3356;Homo sapiens (Human)0.016399712
P0DMS8Adenosine receptor A3G-protein coupled receptor 1 familyADORA3140;Homo sapiens (Human)0.016230513
P00533Epidermal growth factor receptor (EC 2.7.10.1) (Proto-oncogene c-ErbB-1) (Receptor tyrosine-protein ...Protein kinase superfamily, Tyr protein kinase family, EGF receptor subfamilyEGFR1956;Homo sapiens (Human)0.016092314
Q16790Carbonic anhydrase 9 (EC 4.2.1.1) (Carbonate dehydratase IX) (Carbonic anhydrase ...Alpha-carbonic anhydrase familyCA9768;Homo sapiens (Human)0.015766515
P283355-hydroxytryptamine receptor 2C (5-HT-2C) (5-HT2C) (5-HTR2C) (5-hydroxytryptamine receptor 1C) (5-HT-1C) ...G-protein coupled receptor 1 familyHTR2C3358;Homo sapiens (Human)0.015754516
P11712Cytochrome P450 2C9 (EC 1.14.14.-) ((R)-limonene 6-monooxygenase) (EC 1.14.14.53) ((S)-limonene ...Cytochrome P450 familyCYP2C91559;Homo sapiens (Human)0.015481517
P52333Tyrosine-protein kinase JAK3 (EC 2.7.10.2) (Janus kinase 3) (JAK-3) (Leukocyte ...Protein kinase superfamily, Tyr protein kinase family, JAK subfamilyJAK33718;Homo sapiens (Human)0.014778118
P12931Proto-oncogene tyrosine-protein kinase Src (EC 2.7.10.2) (Proto-oncogene c-Src) (pp60c-src) (p60-Src)Protein kinase superfamily, Tyr protein kinase family, SRC subfamilySRC6714;Homo sapiens (Human)0.014484319
P34972Cannabinoid receptor 2 (CB-2) (CB2) (hCB2) (CX5)G-protein coupled receptor 1 familyCNR21269;Homo sapiens (Human)0.014222720
P35354Prostaglandin G/H synthase 2 (EC 1.14.99.1) (Cyclooxygenase-2) (COX-2) (PHS II) ...Prostaglandin G/H synthase familyPTGS25743;Homo sapiens (Human)0.0142121
P23975Sodium-dependent noradrenaline transporter (Norepinephrine transporter) (NET) (Solute carrier family 6 ...Sodium:neurotransmitter symporter (SNF) (TC 2.A.22) family, SLC6A2 subfamilySLC6A26530;Homo sapiens (Human)0.014180822
P20309Muscarinic acetylcholine receptor M3G-protein coupled receptor 1 family, Muscarinic acetylcholine receptor subfamily, CHRM3 ...CHRM31131;Homo sapiens (Human)0.014170923
P33261Cytochrome P450 2C19 (EC 1.14.14.-) ((R)-limonene 6-monooxygenase) (EC 1.14.14.53) ((S)-limonene ...Cytochrome P450 familyCYP2C191557;Homo sapiens (Human)0.014062324
P49841Glycogen synthase kinase-3 beta (GSK-3 beta) (EC 2.7.11.26) (Serine/threonine-protein kinase ...Protein kinase superfamily, CMGC Ser/Thr protein kinase family, GSK-3 subfamilyGSK3B2932;Homo sapiens (Human)0.01397625
Q16539Mitogen-activated protein kinase 14 (MAP kinase 14) (MAPK 14) (EC ...Protein kinase superfamily, CMGC Ser/Thr protein kinase family, MAP kinase ...MAPK141432;Homo sapiens (Human)0.013719126
P00519Tyrosine-protein kinase ABL1 (EC 2.7.10.2) (Abelson murine leukemia viral oncogene ...Protein kinase superfamily, Tyr protein kinase family, ABL subfamilyABL125;Homo sapiens (Human)0.013675127
P30542Adenosine receptor A1G-protein coupled receptor 1 familyADORA1134;Homo sapiens (Human)0.013654428
O00748Cocaine esterase (EC 3.1.1.84) (Carboxylesterase 2) (CE-2) (hCE-2) (EC 3.1.1.1) ...Type-B carboxylesterase/lipase familyCES28824;Homo sapiens (Human)0.013311829
O43570Carbonic anhydrase 12 (EC 4.2.1.1) (Carbonate dehydratase XII) (Carbonic anhydrase ...Alpha-carbonic anhydrase familyCA12771;Homo sapiens (Human)0.013231530
P10721Mast/stem cell growth factor receptor Kit (SCFR) (EC 2.7.10.1) (Piebald ...Protein kinase superfamily, Tyr protein kinase family, CSF-1/PDGF receptor subfamilyKIT3815;Homo sapiens (Human)0.012974931
P42336Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3-kinase subunit alpha) ...PI3/PI4-kinase familyPIK3CA5290;Homo sapiens (Human)0.012969432
P29274Adenosine receptor A2aG-protein coupled receptor 1 familyADORA2A135;Homo sapiens (Human)0.012839733
P24941Cyclin-dependent kinase 2 (EC 2.7.11.22) (Cell division protein kinase 2) ...Protein kinase superfamily, CMGC Ser/Thr protein kinase family, CDC2/CDKX subfamilyCDK21017;Homo sapiens (Human)0.012668434
P36888Receptor-type tyrosine-protein kinase FLT3 (EC 2.7.10.1) (FL cytokine receptor) (Fetal ...Protein kinase superfamily, Tyr protein kinase family, CSF-1/PDGF receptor subfamilyFLT32322;Homo sapiens (Human)0.012594935
P03372Estrogen receptor (ER) (ER-alpha) (Estradiol receptor) (Nuclear receptor subfamily 3 ...Nuclear hormone receptor family, NR3 subfamilyESR12099;Homo sapiens (Human)0.012518536
P14416D(2) dopamine receptor (Dopamine D2 receptor)G-protein coupled receptor 1 familyDRD21813;Homo sapiens (Human)0.012510537
P31645Sodium-dependent serotonin transporter (SERT) (5HT transporter) (5HTT) (Solute carrier family ...Sodium:neurotransmitter symporter (SNF) (TC 2.A.22) family, SLC6A4 subfamilySLC6A46532;Homo sapiens (Human)0.012337438
P11229Muscarinic acetylcholine receptor M1G-protein coupled receptor 1 family, Muscarinic acetylcholine receptor subfamily, CHRM1 ...CHRM11128;Homo sapiens (Human)0.012337239
Q13547Histone deacetylase 1 (HD1) (EC 3.5.1.98)Histone deacetylase family, HD type 1 subfamilyHDAC13065;Homo sapiens (Human)0.012333240
P089085-hydroxytryptamine receptor 1A (5-HT-1A) (5-HT1A) (G-21) (Serotonin receptor 1A)G-protein coupled receptor 1 family, 5-hydroxytryptamine receptor subfamily, HTR1A sub-subfamilyHTR1A3350;Homo sapiens (Human)0.012311641
Q01959Sodium-dependent dopamine transporter (DA transporter) (DAT) (Solute carrier family 6 ...Sodium:neurotransmitter symporter (SNF) (TC 2.A.22) family, SLC6A3 subfamilySLC6A36531;Homo sapiens (Human)0.012268142
P41594Metabotropic glutamate receptor 5 (mGluR5)G-protein coupled receptor 3 familyGRM52915;Homo sapiens (Human)0.012073843
Q04206Transcription factor p65 (Nuclear factor NF-kappa-B p65 subunit) (Nuclear factor ...RELA5970;Homo sapiens (Human)0.011971244
P415955-hydroxytryptamine receptor 2B (5-HT-2B) (5-HT2B) (Serotonin receptor 2B)G-protein coupled receptor 1 familyHTR2B3357;Homo sapiens (Human)0.011832445
P06493Cyclin-dependent kinase 1 (CDK1) (EC 2.7.11.22) (EC 2.7.11.23) (Cell division ...Protein kinase superfamily, CMGC Ser/Thr protein kinase family, CDC2/CDKX subfamilyCDK1983;Homo sapiens (Human)0.011760646
P19099Cytochrome P450 11B2, mitochondrial (Aldosterone synthase) (ALDOS) (EC 1.14.15.4) (EC ...Cytochrome P450 familyCYP11B21585;Homo sapiens (Human)0.011513447
P25963NF-kappa-B inhibitor alpha (I-kappa-B-alpha) (IkB-alpha) (IkappaBalpha) (Major histocompatibility complex enhancer-binding ...NF-kappa-B inhibitor familyNFKBIA4792;Homo sapiens (Human)0.011460948
Q92731Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A ...Nuclear hormone receptor family, NR3 subfamilyESR22100;Homo sapiens (Human)0.011360149
Q9NP59Solute carrier family 40 member 1 (Ferroportin-1) (Iron-regulated transporter 1)Ferroportin (FP) (TC 2.A.100) family, SLC40A subfamilySLC40A130061;Homo sapiens (Human)0.011153850

Job Information

Job IDSubmitted datePrediction typeMethodNetworkMolecular fingerprintOther parameter(s)Score matrix
192742025-11-17
21:12:23		Target proteinsSubstructure-Drug-Target Network-Based Inference (SDTNBI)Global drug-target interaction (DTI) network (version 2020)Morgan fingerprint, similar to FCFP_4 Downloadk = 2, Top 50Download

Page last updated at 2023-11-29 11:11:44 (Asia/Shanghai) | Unique visitor: 349177 | Page view: 2642616

Copyright © 2019-2023 Laboratory of Molecular Modeling and Design, School of Pharmacy,
East China University of Science and Technology. All rights reserved.