Found 115 hits with Last Name = 'awasthy' and Initial = 'd' Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kJ/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50370232
(BA-41166E | L-5103 | RIFAMPIN | Rifadin | Rifampic...)Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:33,t:3,35| Show InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
DrugBank MCE KEGG PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of Mycobacterium tuberculosis InhA using NADH and dodecyl coA substrate by LC-MS/MS method |
J Med Chem 57: 6572-82 (2014)
Article DOI: 10.1021/jm500833f BindingDB Entry DOI: 10.7270/Q23J3FMN |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50020412
(CHEMBL3289811)Show SMILES Nc1nc2ccc(OC3CCOC3)nc2n1CC(O)c1ccc(cc1Cl)C(F)(F)F Show InChI InChI=1S/C19H18ClF3N4O3/c20-13-7-10(19(21,22)23)1-2-12(13)15(28)8-27-17-14(25-18(27)24)3-4-16(26-17)30-11-5-6-29-9-11/h1-4,7,11,15,28H,5-6,8-9H2,(H2,24,25) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 780 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP2C19 (unknown origin) |
J Med Chem 57: 5702-13 (2014)
Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50499991
(CHEMBL3742347)Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.21E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human recombinant CYP2D6 by fluorescence assay |
Bioorg Med Chem 23: 7694-710 (2015)
Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50020412
(CHEMBL3289811)Show SMILES Nc1nc2ccc(OC3CCOC3)nc2n1CC(O)c1ccc(cc1Cl)C(F)(F)F Show InChI InChI=1S/C19H18ClF3N4O3/c20-13-7-10(19(21,22)23)1-2-12(13)15(28)8-27-17-14(25-18(27)24)3-4-16(26-17)30-11-5-6-29-9-11/h1-4,7,11,15,28H,5-6,8-9H2,(H2,24,25) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 (unknown origin) |
J Med Chem 57: 5702-13 (2014)
Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50018442
(CHEMBL3286436)Show SMILES COc1cc(C#N)c2ccc(=O)n(CCN3CCC(CC3)NCc3cnc(C)c(c3)C#N)c2c1 Show InChI InChI=1S/C26H28N6O2/c1-18-20(14-27)11-19(16-29-18)17-30-22-5-7-31(8-6-22)9-10-32-25-13-23(34-2)12-21(15-28)24(25)3-4-26(32)33/h3-4,11-13,16,22,30H,5-10,17H2,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG by patch clamp electrophysiological analysis |
J Med Chem 57: 4889-905 (2014)
Article DOI: 10.1021/jm500432n BindingDB Entry DOI: 10.7270/Q2416ZM4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50020404
(CHEMBL3289803)Show SMILES Nc1nc2ccc(cc2n1CC(O)c1ccc(cc1Cl)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H12ClF6N3O/c18-11-5-8(16(19,20)21)1-3-10(11)14(28)7-27-13-6-9(17(22,23)24)2-4-12(13)26-15(27)25/h1-6,14,28H,7H2,(H2,25,26) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
| Article PubMed
| n/a | n/a | 2.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP2C19 (unknown origin) |
J Med Chem 57: 5702-13 (2014)
Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50499992
(CHEMBL3739863)Show SMILES [O-][N+](=O)c1cc(cc2nc(sc12)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:14| Show InChI InChI=1S/C16H13F3N4O4S/c17-16(18,19)8-5-9-12(11(6-8)23(25)26)28-14(21-9)13-20-10(7-27-13)15(24)22-3-1-2-4-22/h5-6,10H,1-4,7H2/t10-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human recombinant CYP2D6 by fluorescence assay |
Bioorg Med Chem 23: 7694-710 (2015)
Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50099957
(CHEMBL3321871)Show InChI InChI=1S/C17H19BrN6/c1-23-6-8-24(9-7-23)13-3-4-14-15(10-13)21-17(20-14)22-16-5-2-12(18)11-19-16/h2-5,10-11H,6-9H2,1H3,(H2,19,20,21,22) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG |
J Med Chem 57: 6642-52 (2014)
Article DOI: 10.1021/jm500715u BindingDB Entry DOI: 10.7270/Q2377BG1 |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50020413
(CHEMBL3289807)Show SMILES Nc1nc2ccc(NCC(F)(F)F)nc2n1CC(O)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C16H14Cl2F3N5O/c17-8-1-2-9(10(18)5-8)12(27)6-26-14-11(24-15(26)22)3-4-13(25-14)23-7-16(19,20)21/h1-5,12,27H,6-7H2,(H2,22,24)(H,23,25) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG |
J Med Chem 57: 5702-13 (2014)
Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50499991
(CHEMBL3742347)Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.91E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human recombinant CYP3A4 by fluorescence assay |
Bioorg Med Chem 23: 7694-710 (2015)
Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50100083
(CHEMBL3321972)Show SMILES CN1CCC(CC1)c1ccc2nc(Nc3ccc(cn3)C(F)(F)F)[nH]c2c1 Show InChI InChI=1S/C19H20F3N5/c1-27-8-6-12(7-9-27)13-2-4-15-16(10-13)25-18(24-15)26-17-5-3-14(11-23-17)19(20,21)22/h2-5,10-12H,6-9H2,1H3,(H2,23,24,25,26) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 4.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG |
J Med Chem 57: 6642-52 (2014)
Article DOI: 10.1021/jm500715u BindingDB Entry DOI: 10.7270/Q2377BG1 |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50020414
(CHEMBL3289797)Show InChI InChI=1S/C14H15Cl2N3O/c15-9-3-4-10(11(16)5-9)13(20)7-19-6-12(8-1-2-8)18-14(19)17/h3-6,8,13,20H,1-2,7H2,(H2,17,18) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG |
J Med Chem 57: 5702-13 (2014)
Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50020411
(CHEMBL3289813)Show SMILES CC(Oc1ccc2nc(N)n(CC(O)c3ccc(cc3Cl)C(F)(F)F)c2n1)C(F)(F)F Show InChI InChI=1S/C18H15ClF6N4O2/c1-8(17(20,21)22)31-14-5-4-12-15(28-14)29(16(26)27-12)7-13(30)10-3-2-9(6-11(10)19)18(23,24)25/h2-6,8,13,30H,7H2,1H3,(H2,26,27) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP2C19 (unknown origin) |
J Med Chem 57: 5702-13 (2014)
Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50020415
(CHEMBL3289806)Show SMILES CN1CCN(CC1)c1ccc2nc(N)n(CC(O)c3ccc(cc3Cl)C(F)(F)F)c2n1 Show InChI InChI=1S/C20H22ClF3N6O/c1-28-6-8-29(9-7-28)17-5-4-15-18(27-17)30(19(25)26-15)11-16(31)13-3-2-12(10-14(13)21)20(22,23)24/h2-5,10,16,31H,6-9,11H2,1H3,(H2,25,26) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP2C19 (unknown origin) |
J Med Chem 57: 5702-13 (2014)
Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50020408
(CHEMBL3289805)Show InChI InChI=1S/C14H12Cl2N4O/c15-9-4-1-3-8(12(9)16)11(21)7-20-13-10(19-14(20)17)5-2-6-18-13/h1-6,11,21H,7H2,(H2,17,19) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 5.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP1A2 (unknown origin) |
J Med Chem 57: 5702-13 (2014)
Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50499993
(CHEMBL3742122)Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(cc([N+]([O-])=O)c2s1)C(F)(F)F Show InChI InChI=1S/C16H17F3N4O4S/c1-27-7-6-21-2-4-22(5-3-21)15(24)14-20-11-8-10(16(17,18)19)9-12(23(25)26)13(11)28-14/h8-9H,2-7H2,1H3 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 5.24E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human recombinant CYP2D6 by fluorescence assay |
Bioorg Med Chem 23: 7694-710 (2015)
Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50018290
(CHEMBL3290338)Show SMILES Cc1nc(CNC2CCN(CCn3c4cc(ccc4ccc3=O)C#N)CC2)ccc1C#N Show InChI InChI=1S/C25H26N6O/c1-18-21(16-27)4-6-23(29-18)17-28-22-8-10-30(11-9-22)12-13-31-24-14-19(15-26)2-3-20(24)5-7-25(31)32/h2-7,14,22,28H,8-13,17H2,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG by patch clamp electrophysiological analysis |
J Med Chem 57: 4889-905 (2014)
Article DOI: 10.1021/jm500432n BindingDB Entry DOI: 10.7270/Q2416ZM4 |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50100015
(CHEMBL3321968)Show SMILES CN1CCN(CC1)c1cc(Cl)c2nc(Nc3ccc(Br)cn3)[nH]c2c1 Show InChI InChI=1S/C17H18BrClN6/c1-24-4-6-25(7-5-24)12-8-13(19)16-14(9-12)21-17(23-16)22-15-3-2-11(18)10-20-15/h2-3,8-10H,4-7H2,1H3,(H2,20,21,22,23) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 7.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG |
J Med Chem 57: 6642-52 (2014)
Article DOI: 10.1021/jm500715u BindingDB Entry DOI: 10.7270/Q2377BG1 |
More data for this Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50019516
(CHEMBL3291063)Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)Nc1n[nH]c3ccc(F)cc13)N2C(=O)c1cnn(C)c1Cl |r,TLB:21:20:2.3:7.6.8,9:7:20:2.3| Show InChI InChI=1S/C19H20ClFN6O/c1-26-17(20)15(9-22-26)19(28)27-12-3-4-13(27)8-11(7-12)23-18-14-6-10(21)2-5-16(14)24-25-18/h2,5-6,9,11-13H,3-4,7-8H2,1H3,(H2,23,24,25)/t11-,12+,13- | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of adenosine A1 receptor (unknown origin) |
J Med Chem 57: 5419-34 (2014)
Article DOI: 10.1021/jm5005978 BindingDB Entry DOI: 10.7270/Q25Q4XNM |
More data for this Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50019515
(CHEMBL3291062)Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)Nc1cc(=O)n(C)c3cc(F)c(F)cc13)N2C(=O)c1noc(C)c1C |r,TLB:25:24:6.7.8:2.3,9:7:24:2.3| Show InChI InChI=1S/C23H24F2N4O3/c1-11-12(2)32-27-22(11)23(31)29-14-4-5-15(29)7-13(6-14)26-19-10-21(30)28(3)20-9-18(25)17(24)8-16(19)20/h8-10,13-15,26H,4-7H2,1-3H3/t13-,14+,15- | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of adenosine A1 receptor (unknown origin) |
J Med Chem 57: 5419-34 (2014)
Article DOI: 10.1021/jm5005978 BindingDB Entry DOI: 10.7270/Q25Q4XNM |
More data for this Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50019514
(CHEMBL3290772)Show SMILES Cn1ncc(C(=O)N2CCC(CC2)Nc2cc(=O)n(C)c3ccccc23)c1Cl Show InChI InChI=1S/C20H22ClN5O2/c1-24-17-6-4-3-5-14(17)16(11-18(24)27)23-13-7-9-26(10-8-13)20(28)15-12-22-25(2)19(15)21/h3-6,11-13,23H,7-10H2,1-2H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of adenosine A1 receptor (unknown origin) |
J Med Chem 57: 5419-34 (2014)
Article DOI: 10.1021/jm5005978 BindingDB Entry DOI: 10.7270/Q25Q4XNM |
More data for this Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50019519
(CHEMBL3291056)Show SMILES Cc1onc(C(=O)N2CCC(CC2)Nc2cc(=O)n(C)c3cc(F)c(F)cc23)c1C Show InChI InChI=1S/C21H22F2N4O3/c1-11-12(2)30-25-20(11)21(29)27-6-4-13(5-7-27)24-17-10-19(28)26(3)18-9-16(23)15(22)8-14(17)18/h8-10,13,24H,4-7H2,1-3H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of adenosine A1 receptor (unknown origin) |
J Med Chem 57: 5419-34 (2014)
Article DOI: 10.1021/jm5005978 BindingDB Entry DOI: 10.7270/Q25Q4XNM |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50100085
(CHEMBL3321980)Show SMILES CN1CCN(CC1)c1cc2[nH]c(Nc3cc(C4CC4)c(F)c(C)n3)nc2cn1 Show InChI InChI=1S/C20H24FN7/c1-12-19(21)14(13-3-4-13)9-17(23-12)26-20-24-15-10-18(22-11-16(15)25-20)28-7-5-27(2)6-8-28/h9-11,13H,3-8H2,1-2H3,(H2,23,24,25,26) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 8.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG |
J Med Chem 57: 6642-52 (2014)
Article DOI: 10.1021/jm500715u BindingDB Entry DOI: 10.7270/Q2377BG1 |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50499994
(CHEMBL3741545)Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(c(C)c([N+]([O-])=O)c2s1)C(F)(F)F Show InChI InChI=1S/C17H19F3N4O4S/c1-10-11(17(18,19)20)9-12-14(13(10)24(26)27)29-15(21-12)16(25)23-5-3-22(4-6-23)7-8-28-2/h9H,3-8H2,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 9.56E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human recombinant CYP1A2 by fluorescence assay |
Bioorg Med Chem 23: 7694-710 (2015)
Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50018440
(CHEMBL3290342)Show SMILES COc1ccc2n(CCN3CCC(CC3)NCc3cnc(C)c(c3)C#N)c(=O)ccc2n1 Show InChI InChI=1S/C24H28N6O2/c1-17-19(14-25)13-18(15-26-17)16-27-20-7-9-29(10-8-20)11-12-30-22-4-5-23(32-2)28-21(22)3-6-24(30)31/h3-6,13,15,20,27H,7-12,16H2,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG by patch clamp electrophysiological analysis |
J Med Chem 57: 4889-905 (2014)
Article DOI: 10.1021/jm500432n BindingDB Entry DOI: 10.7270/Q2416ZM4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50020408
(CHEMBL3289805)Show InChI InChI=1S/C14H12Cl2N4O/c15-9-4-1-3-8(12(9)16)11(21)7-20-13-10(19-14(20)17)5-2-6-18-13/h1-6,11,21H,7H2,(H2,17,19) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.02E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP2C19 (unknown origin) |
J Med Chem 57: 5702-13 (2014)
Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50020416
(CHEMBL3289799)Show InChI InChI=1S/C15H13Cl2N3O/c16-9-5-6-10(11(17)7-9)14(21)8-20-13-4-2-1-3-12(13)19-15(20)18/h1-7,14,21H,8H2,(H2,18,19) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.03E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG |
J Med Chem 57: 5702-13 (2014)
Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50020404
(CHEMBL3289803)Show SMILES Nc1nc2ccc(cc2n1CC(O)c1ccc(cc1Cl)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H12ClF6N3O/c18-11-5-8(16(19,20)21)1-3-10(11)14(28)7-27-13-6-9(17(22,23)24)2-4-12(13)26-15(27)25/h1-6,14,28H,7H2,(H2,25,26) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
| Article PubMed
| n/a | n/a | >1.05E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG |
J Med Chem 57: 5702-13 (2014)
Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50018444
(CHEMBL3290345)Show SMILES COc1cnc2ccc(=O)n(CCN3CCC(CC3)NCc3cnc(OC)c(c3)C#N)c2c1 Show InChI InChI=1S/C24H28N6O3/c1-32-20-12-22-21(27-16-20)3-4-23(31)30(22)10-9-29-7-5-19(6-8-29)26-14-17-11-18(13-25)24(33-2)28-15-17/h3-4,11-12,15-16,19,26H,5-10,14H2,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG by patch clamp electrophysiological analysis |
J Med Chem 57: 4889-905 (2014)
Article DOI: 10.1021/jm500432n BindingDB Entry DOI: 10.7270/Q2416ZM4 |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50020415
(CHEMBL3289806)Show SMILES CN1CCN(CC1)c1ccc2nc(N)n(CC(O)c3ccc(cc3Cl)C(F)(F)F)c2n1 Show InChI InChI=1S/C20H22ClF3N6O/c1-28-6-8-29(9-7-28)17-5-4-15-18(27-17)30(19(25)26-15)11-16(31)13-3-2-12(10-14(13)21)20(22,23)24/h2-5,10,16,31H,6-9,11H2,1H3,(H2,25,26) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.22E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG |
J Med Chem 57: 5702-13 (2014)
Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50499992
(CHEMBL3739863)Show SMILES [O-][N+](=O)c1cc(cc2nc(sc12)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:14| Show InChI InChI=1S/C16H13F3N4O4S/c17-16(18,19)8-5-9-12(11(6-8)23(25)26)28-14(21-9)13-20-10(7-27-13)15(24)22-3-1-2-4-22/h5-6,10H,1-4,7H2/t10-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.24E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human recombinant CYP2C9 by fluorescence assay |
Bioorg Med Chem 23: 7694-710 (2015)
Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50020412
(CHEMBL3289811)Show SMILES Nc1nc2ccc(OC3CCOC3)nc2n1CC(O)c1ccc(cc1Cl)C(F)(F)F Show InChI InChI=1S/C19H18ClF3N4O3/c20-13-7-10(19(21,22)23)1-2-12(13)15(28)8-27-17-14(25-18(27)24)3-4-16(26-17)30-11-5-6-29-9-11/h1-4,7,11,15,28H,5-6,8-9H2,(H2,24,25) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.25E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 (unknown origin) |
J Med Chem 57: 5702-13 (2014)
Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50099958
(CHEMBL3321873)Show InChI InChI=1S/C18H22N6/c1-13-3-6-17(19-12-13)22-18-20-15-5-4-14(11-16(15)21-18)24-9-7-23(2)8-10-24/h3-6,11-12H,7-10H2,1-2H3,(H2,19,20,21,22) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.27E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG |
J Med Chem 57: 6642-52 (2014)
Article DOI: 10.1021/jm500715u BindingDB Entry DOI: 10.7270/Q2377BG1 |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50018447
(CHEMBL3290347)Show SMILES COc1ccc2ncc(=O)n(CCN3CCC(CC3)NCc3cnc(C)c(c3)C#N)c2n1 Show InChI InChI=1S/C23H27N7O2/c1-16-18(12-24)11-17(13-25-16)14-26-19-5-7-29(8-6-19)9-10-30-22(31)15-27-20-3-4-21(32-2)28-23(20)30/h3-4,11,13,15,19,26H,5-10,14H2,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG by patch clamp electrophysiological analysis |
J Med Chem 57: 4889-905 (2014)
Article DOI: 10.1021/jm500432n BindingDB Entry DOI: 10.7270/Q2416ZM4 |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50020415
(CHEMBL3289806)Show SMILES CN1CCN(CC1)c1ccc2nc(N)n(CC(O)c3ccc(cc3Cl)C(F)(F)F)c2n1 Show InChI InChI=1S/C20H22ClF3N6O/c1-28-6-8-29(9-7-28)17-5-4-15-18(27-17)30(19(25)26-15)11-16(31)13-3-2-12(10-14(13)21)20(22,23)24/h2-5,10,16,31H,6-9,11H2,1H3,(H2,25,26) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.41E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 (unknown origin) |
J Med Chem 57: 5702-13 (2014)
Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50499991
(CHEMBL3742347)Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.47E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human recombinant CYP1A2 by fluorescence assay |
Bioorg Med Chem 23: 7694-710 (2015)
Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50019515
(CHEMBL3291062)Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)Nc1cc(=O)n(C)c3cc(F)c(F)cc13)N2C(=O)c1noc(C)c1C |r,TLB:25:24:6.7.8:2.3,9:7:24:2.3| Show InChI InChI=1S/C23H24F2N4O3/c1-11-12(2)32-27-22(11)23(31)29-14-4-5-15(29)7-13(6-14)26-19-10-21(30)28(3)20-9-18(25)17(24)8-16(19)20/h8-10,13-15,26H,4-7H2,1-3H3/t13-,14+,15- | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 1.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG by medium-throughput electrophysiology |
J Med Chem 57: 5419-34 (2014)
Article DOI: 10.1021/jm5005978 BindingDB Entry DOI: 10.7270/Q25Q4XNM |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50020412
(CHEMBL3289811)Show SMILES Nc1nc2ccc(OC3CCOC3)nc2n1CC(O)c1ccc(cc1Cl)C(F)(F)F Show InChI InChI=1S/C19H18ClF3N4O3/c20-13-7-10(19(21,22)23)1-2-12(13)15(28)8-27-17-14(25-18(27)24)3-4-16(26-17)30-11-5-6-29-9-11/h1-4,7,11,15,28H,5-6,8-9H2,(H2,24,25) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.66E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG |
J Med Chem 57: 5702-13 (2014)
Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50499991
(CHEMBL3742347)Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.77E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human recombinant CYP2C19 by fluorescence assay |
Bioorg Med Chem 23: 7694-710 (2015)
Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50499993
(CHEMBL3742122)Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(cc([N+]([O-])=O)c2s1)C(F)(F)F Show InChI InChI=1S/C16H17F3N4O4S/c1-27-7-6-21-2-4-22(5-3-21)15(24)14-20-11-8-10(16(17,18)19)9-12(23(25)26)13(11)28-14/h8-9H,2-7H2,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.79E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human recombinant CYP1A2 by fluorescence assay |
Bioorg Med Chem 23: 7694-710 (2015)
Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50499992
(CHEMBL3739863)Show SMILES [O-][N+](=O)c1cc(cc2nc(sc12)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:14| Show InChI InChI=1S/C16H13F3N4O4S/c17-16(18,19)8-5-9-12(11(6-8)23(25)26)28-14(21-9)13-20-10(7-27-13)15(24)22-3-1-2-4-22/h5-6,10H,1-4,7H2/t10-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.86E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human recombinant CYP3A4 by fluorescence assay |
Bioorg Med Chem 23: 7694-710 (2015)
Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50499993
(CHEMBL3742122)Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(cc([N+]([O-])=O)c2s1)C(F)(F)F Show InChI InChI=1S/C16H17F3N4O4S/c1-27-7-6-21-2-4-22(5-3-21)15(24)14-20-11-8-10(16(17,18)19)9-12(23(25)26)13(11)28-14/h8-9H,2-7H2,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.95E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human recombinant CYP3A4 by fluorescence assay |
Bioorg Med Chem 23: 7694-710 (2015)
Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50020411
(CHEMBL3289813)Show SMILES CC(Oc1ccc2nc(N)n(CC(O)c3ccc(cc3Cl)C(F)(F)F)c2n1)C(F)(F)F Show InChI InChI=1S/C18H15ClF6N4O2/c1-8(17(20,21)22)31-14-5-4-12-15(28-14)29(16(26)27-12)7-13(30)10-3-2-9(6-11(10)19)18(23,24)25/h2-6,8,13,30H,7H2,1H3,(H2,26,27) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.03E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 (unknown origin) |
J Med Chem 57: 5702-13 (2014)
Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50018288
(CHEMBL3290336)Show SMILES COc1ccc2ccc(=O)n(CCN3CCC(CC3)NCc3ccc4OCC(=O)Nc4n3)c2n1 Show InChI InChI=1S/C24H28N6O4/c1-33-21-6-2-16-3-7-22(32)30(24(16)28-21)13-12-29-10-8-17(9-11-29)25-14-18-4-5-19-23(26-18)27-20(31)15-34-19/h2-7,17,25H,8-15H2,1H3,(H,26,27,31) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG by patch clamp electrophysiological analysis |
J Med Chem 57: 4889-905 (2014)
Article DOI: 10.1021/jm500432n BindingDB Entry DOI: 10.7270/Q2416ZM4 |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50100084
(CHEMBL3321963)Show SMILES CN1CCN(Cc2ccc3nc(Nc4ccc(cn4)C(F)(F)F)[nH]c3c2)CC1 Show InChI InChI=1S/C19H21F3N6/c1-27-6-8-28(9-7-27)12-13-2-4-15-16(10-13)25-18(24-15)26-17-5-3-14(11-23-17)19(20,21)22/h2-5,10-11H,6-9,12H2,1H3,(H2,23,24,25,26) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.15E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG |
J Med Chem 57: 6642-52 (2014)
Article DOI: 10.1021/jm500715u BindingDB Entry DOI: 10.7270/Q2377BG1 |
More data for this Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50019511
(CHEMBL3290766)Show SMILES Cn1ncc(C(=O)N2CCC(CC2)Nc2cc(=O)[nH]c3ccccc23)c1Cl Show InChI InChI=1S/C19H20ClN5O2/c1-24-18(20)14(11-21-24)19(27)25-8-6-12(7-9-25)22-16-10-17(26)23-15-5-3-2-4-13(15)16/h2-5,10-12H,6-9H2,1H3,(H2,22,23,26) | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.19E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of mu opioid receptor (unknown origin) |
J Med Chem 57: 5419-34 (2014)
Article DOI: 10.1021/jm5005978 BindingDB Entry DOI: 10.7270/Q25Q4XNM |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50020417
(CHEMBL3289794)Show InChI InChI=1S/C11H11Cl2N3O/c12-8-3-1-2-7(10(8)13)9(17)6-16-5-4-15-11(16)14/h1-5,9,17H,6H2,(H2,14,15) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG |
J Med Chem 57: 5702-13 (2014)
Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50499995
(CHEMBL3739831)Show SMILES Cc1c(cc2nc(sc2c1[N+]([O-])=O)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:15| Show InChI InChI=1S/C17H15F3N4O4S/c1-8-9(17(18,19)20)6-10-13(12(8)24(26)27)29-15(22-10)14-21-11(7-28-14)16(25)23-4-2-3-5-23/h6,11H,2-5,7H2,1H3/t11-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.21E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human recombinant CYP2C9 by fluorescence assay |
Bioorg Med Chem 23: 7694-710 (2015)
Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50020411
(CHEMBL3289813)Show SMILES CC(Oc1ccc2nc(N)n(CC(O)c3ccc(cc3Cl)C(F)(F)F)c2n1)C(F)(F)F Show InChI InChI=1S/C18H15ClF6N4O2/c1-8(17(20,21)22)31-14-5-4-12-15(28-14)29(16(26)27-12)7-13(30)10-3-2-9(6-11(10)19)18(23,24)25/h2-6,8,13,30H,7H2,1H3,(H2,26,27) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.29E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP2C9 (unknown origin) |
J Med Chem 57: 5702-13 (2014)
Article DOI: 10.1021/jm500535j BindingDB Entry DOI: 10.7270/Q2X3501C |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50499992
(CHEMBL3739863)Show SMILES [O-][N+](=O)c1cc(cc2nc(sc12)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:14| Show InChI InChI=1S/C16H13F3N4O4S/c17-16(18,19)8-5-9-12(11(6-8)23(25)26)28-14(21-9)13-20-10(7-27-13)15(24)22-3-1-2-4-22/h5-6,10H,1-4,7H2/t10-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.42E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human recombinant CYP2C19 by fluorescence assay |
Bioorg Med Chem 23: 7694-710 (2015)
Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F |
More data for this Ligand-Target Pair | |