Found 47 hits Enz. Inhib. hit(s) with all data for assayid = 6 entry = 50039890 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 |
|---|
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385800
(CHEMBL2041187)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1)C(O)=O)c1ncccn1 Show InChI InChI=1S/C31H28N6O4/c1-21-4-2-15-32-26(21)20-35-18-13-31(14-19-35)28(40)36(30(41)37(31)29-33-16-3-17-34-29)25-11-9-23(10-12-25)22-5-7-24(8-6-22)27(38)39/h2-12,15-17H,13-14,18-20H2,1H3,(H,38,39) | 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 | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385812
(CHEMBL2043011)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1)C(O)=O)c1cc(=O)[nH]cn1 Show InChI InChI=1S/C31H28N6O5/c1-20-3-2-14-32-25(20)18-35-15-12-31(13-16-35)29(41)36(30(42)37(31)26-17-27(38)34-19-33-26)24-10-8-22(9-11-24)21-4-6-23(7-5-21)28(39)40/h2-11,14,17,19H,12-13,15-16,18H2,1H3,(H,39,40)(H,33,34,38) | 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 | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385787
(CHEMBL2041174)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc2nc[nH]c2c1 Show InChI InChI=1S/C32H30N8O3/c1-21-4-3-13-33-27(21)18-38-14-11-32(12-15-38)30(41)39(31(42)40(32)28-17-29(43-2)37-20-36-28)24-8-5-22(6-9-24)23-7-10-25-26(16-23)35-19-34-25/h3-10,13,16-17,19-20H,11-12,14-15,18H2,1-2H3,(H,34,35) | 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 | 1.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385821
(CHEMBL2043327)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)C1CCCCC1)c1cc(=O)[nH]cn1 Show InChI InChI=1S/C30H34N6O3/c1-21-6-5-15-31-25(21)19-34-16-13-30(14-17-34)28(38)35(29(39)36(30)26-18-27(37)33-20-32-26)24-11-9-23(10-12-24)22-7-3-2-4-8-22/h5-6,9-12,15,18,20,22H,2-4,7-8,13-14,16-17,19H2,1H3,(H,32,33,37) | 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 | 4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385815
(CHEMBL2043170)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccccc1C(O)=O Show InChI InChI=1S/C32H30N6O5/c1-21-6-5-15-33-26(21)19-36-16-13-32(14-17-36)30(41)37(31(42)38(32)27-18-28(43-2)35-20-34-27)23-11-9-22(10-12-23)24-7-3-4-8-25(24)29(39)40/h3-12,15,18,20H,13-14,16-17,19H2,1-2H3,(H,39,40) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385816
(CHEMBL2043171)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(cc1Cl)C(O)=O Show InChI InChI=1S/C32H29ClN6O5/c1-20-4-3-13-34-26(20)18-37-14-11-32(12-15-37)30(42)38(31(43)39(32)27-17-28(44-2)36-19-35-27)23-8-5-21(6-9-23)24-10-7-22(29(40)41)16-25(24)33/h3-10,13,16-17,19H,11-12,14-15,18H2,1-2H3,(H,40,41) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385817
(CHEMBL2043172)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(C(O)=O)c(Cl)c1 Show InChI InChI=1S/C32H29ClN6O5/c1-20-4-3-13-34-26(20)18-37-14-11-32(12-15-37)30(42)38(31(43)39(32)27-17-28(44-2)36-19-35-27)23-8-5-21(6-9-23)22-7-10-24(29(40)41)25(33)16-22/h3-10,13,16-17,19H,11-12,14-15,18H2,1-2H3,(H,40,41) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385818
(CHEMBL2043324)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(cc1F)C(O)=O Show InChI InChI=1S/C32H29FN6O5/c1-20-4-3-13-34-26(20)18-37-14-11-32(12-15-37)30(42)38(31(43)39(32)27-17-28(44-2)36-19-35-27)23-8-5-21(6-9-23)24-10-7-22(29(40)41)16-25(24)33/h3-10,13,16-17,19H,11-12,14-15,18H2,1-2H3,(H,40,41) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385819
(CHEMBL2043325)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(cc1C)C(O)=O Show InChI InChI=1S/C33H32N6O5/c1-21-5-4-14-34-27(21)19-37-15-12-33(13-16-37)31(42)38(32(43)39(33)28-18-29(44-3)36-20-35-28)25-9-6-23(7-10-25)26-11-8-24(30(40)41)17-22(26)2/h4-11,14,17-18,20H,12-13,15-16,19H2,1-3H3,(H,40,41) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385820
(CHEMBL2043326)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(C(O)=O)c(C)c1 Show InChI InChI=1S/C33H32N6O5/c1-21-5-4-14-34-27(21)19-37-15-12-33(13-16-37)31(42)38(32(43)39(33)28-18-29(44-3)36-20-35-28)25-9-6-23(7-10-25)24-8-11-26(30(40)41)22(2)17-24/h4-11,14,17-18,20H,12-13,15-16,19H2,1-3H3,(H,40,41) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385808
(CHEMBL2043328)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)N1CCC1=O)c1cc(=O)[nH]cn1 Show InChI InChI=1S/C27H27N7O4/c1-18-3-2-11-28-21(18)16-31-13-9-27(10-14-31)25(37)33(26(38)34(27)22-15-23(35)30-17-29-22)20-6-4-19(5-7-20)32-12-8-24(32)36/h2-7,11,15,17H,8-10,12-14,16H2,1H3,(H,29,30,35) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385822
(CHEMBL2040894)Show SMILES COCc1nc(no1)-c1ccc(cc1)N1C(=O)N(c2cc(=O)[nH]cn2)C2(CCN(Cc3ncccc3C)CC2)C1=O Show InChI InChI=1S/C28H28N8O5/c1-18-4-3-11-29-21(18)15-34-12-9-28(10-13-34)26(38)35(27(39)36(28)22-14-23(37)31-17-30-22)20-7-5-19(6-8-20)25-32-24(16-40-2)41-33-25/h3-8,11,14,17H,9-10,12-13,15-16H2,1-2H3,(H,30,31,37) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385823
(CHEMBL2040895)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-n1cccn1)c1cc(=O)[nH]cn1 Show InChI InChI=1S/C27H26N8O3/c1-19-4-2-11-28-22(19)17-32-14-9-27(10-15-32)25(37)34(26(38)35(27)23-16-24(36)30-18-29-23)21-7-5-20(6-8-21)33-13-3-12-31-33/h2-8,11-13,16,18H,9-10,14-15,17H2,1H3,(H,29,30,36) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385824
(CHEMBL2040896)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccno1)c1cc(=O)[nH]cn1 Show InChI InChI=1S/C27H25N7O4/c1-18-3-2-11-28-21(18)16-32-13-9-27(10-14-32)25(36)33(26(37)34(27)23-15-24(35)30-17-29-23)20-6-4-19(5-7-20)22-8-12-31-38-22/h2-8,11-12,15,17H,9-10,13-14,16H2,1H3,(H,29,30,35) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385825
(CHEMBL2040897)Show SMILES Cc1nc(C)c(s1)-c1ccc(cc1)N1C(=O)N(c2cc(=O)[nH]cn2)C2(CCN(Cc3ncccc3C)CC2)C1=O Show InChI InChI=1S/C29H29N7O3S/c1-18-5-4-12-30-23(18)16-34-13-10-29(11-14-34)27(38)35(28(39)36(29)24-15-25(37)32-17-31-24)22-8-6-21(7-9-22)26-19(2)33-20(3)40-26/h4-9,12,15,17H,10-11,13-14,16H2,1-3H3,(H,31,32,37) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385826
(CHEMBL2041010)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(s1)C(O)=O Show InChI InChI=1S/C30H28N6O5S/c1-19-4-3-13-31-22(19)17-34-14-11-30(12-15-34)28(39)35(29(40)36(30)25-16-26(41-2)33-18-32-25)21-7-5-20(6-8-21)23-9-10-24(42-23)27(37)38/h3-10,13,16,18H,11-12,14-15,17H2,1-2H3,(H,37,38) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385778
(CHEMBL2041164)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1csc(c1)C(O)=O Show InChI InChI=1S/C30H28N6O5S/c1-19-4-3-11-31-23(19)16-34-12-9-30(10-13-34)28(39)35(29(40)36(30)25-15-26(41-2)33-18-32-25)22-7-5-20(6-8-22)21-14-24(27(37)38)42-17-21/h3-8,11,14-15,17-18H,9-10,12-13,16H2,1-2H3,(H,37,38) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385779
(CHEMBL2041165)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1coc(c1)C(O)=O Show InChI InChI=1S/C30H28N6O6/c1-19-4-3-11-31-23(19)16-34-12-9-30(10-13-34)28(39)35(29(40)36(30)25-15-26(41-2)33-18-32-25)22-7-5-20(6-8-22)21-14-24(27(37)38)42-17-21/h3-8,11,14-15,17-18H,9-10,12-13,16H2,1-2H3,(H,37,38) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385829
(CHEMBL2041167)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1cnc(=O)[nH]c1)c1cc(=O)[nH]cn1 Show InChI InChI=1S/C28H26N8O4/c1-18-3-2-10-29-22(18)16-34-11-8-28(9-12-34)25(38)35(27(40)36(28)23-13-24(37)33-17-32-23)21-6-4-19(5-7-21)20-14-30-26(39)31-15-20/h2-7,10,13-15,17H,8-9,11-12,16H2,1H3,(H,30,31,39)(H,32,33,37) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385782
(CHEMBL2041169)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1)-c1cc[nH]n1)c1cc(=O)[nH]cn1 Show InChI InChI=1S/C33H30N8O3/c1-22-3-2-15-34-28(22)20-39-17-13-33(14-18-39)31(43)40(32(44)41(33)29-19-30(42)36-21-35-29)26-10-8-24(9-11-26)23-4-6-25(7-5-23)27-12-16-37-38-27/h2-12,15-16,19,21H,13-14,17-18,20H2,1H3,(H,37,38)(H,35,36,42) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385783
(CHEMBL2041170)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1)N1CCOCC1)c1cc(=O)[nH]cn1 Show InChI InChI=1S/C34H35N7O4/c1-24-3-2-14-35-29(24)22-38-15-12-34(13-16-38)32(43)40(33(44)41(34)30-21-31(42)37-23-36-30)28-10-6-26(7-11-28)25-4-8-27(9-5-25)39-17-19-45-20-18-39/h2-11,14,21,23H,12-13,15-20,22H2,1H3,(H,36,37,42) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385784
(CHEMBL2041171)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(cc1)-c1cc(=O)[nH][nH]1 Show InChI InChI=1S/C34H32N8O4/c1-22-4-3-15-35-28(22)20-40-16-13-34(14-17-40)32(44)41(33(45)42(34)29-19-31(46-2)37-21-36-29)26-11-9-24(10-12-26)23-5-7-25(8-6-23)27-18-30(43)39-38-27/h3-12,15,18-19,21H,13-14,16-17,20H2,1-2H3,(H2,38,39,43) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385785
(CHEMBL2041172)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc2cn[nH]c2c1 Show InChI InChI=1S/C32H30N8O3/c1-21-4-3-13-33-27(21)19-38-14-11-32(12-15-38)30(41)39(31(42)40(32)28-17-29(43-2)35-20-34-28)25-9-7-22(8-10-25)23-5-6-24-18-36-37-26(24)16-23/h3-10,13,16-18,20H,11-12,14-15,19H2,1-2H3,(H,36,37) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385786
(CHEMBL2041173)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc2[nH]ncc2c1 Show InChI InChI=1S/C32H30N8O3/c1-21-4-3-13-33-27(21)19-38-14-11-32(12-15-38)30(41)39(31(42)40(32)28-17-29(43-2)35-20-34-28)25-8-5-22(6-9-25)23-7-10-26-24(16-23)18-36-37-26/h3-10,13,16-18,20H,11-12,14-15,19H2,1-2H3,(H,36,37) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385788
(CHEMBL2041175)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccc2scnc2c1)c1cc(=O)[nH]cn1 Show InChI InChI=1S/C31H27N7O3S/c1-20-3-2-12-32-25(20)17-36-13-10-31(11-14-36)29(40)37(30(41)38(31)27-16-28(39)34-18-33-27)23-7-4-21(5-8-23)22-6-9-26-24(15-22)35-19-42-26/h2-9,12,15-16,18-19H,10-11,13-14,17H2,1H3,(H,33,34,39) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385789
(CHEMBL2041176)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(cc1)C#N Show InChI InChI=1S/C32H29N7O3/c1-22-4-3-15-34-27(22)20-37-16-13-32(14-17-37)30(40)38(31(41)39(32)28-18-29(42-2)36-21-35-28)26-11-9-25(10-12-26)24-7-5-23(19-33)6-8-24/h3-12,15,18,21H,13-14,16-17,20H2,1-2H3 | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385790
(CHEMBL2041177)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(cc1)C(N)=O Show InChI InChI=1S/C32H31N7O4/c1-21-4-3-15-34-26(21)19-37-16-13-32(14-17-37)30(41)38(31(42)39(32)27-18-28(43-2)36-20-35-27)25-11-9-23(10-12-25)22-5-7-24(8-6-22)29(33)40/h3-12,15,18,20H,13-14,16-17,19H2,1-2H3,(H2,33,40) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385791
(CHEMBL2041178)Show SMILES CNC(=O)c1ccc(cc1)-c1ccc(cc1)N1C(=O)N(c2cc(OC)ncn2)C2(CCN(Cc3ncccc3C)CC2)C1=O Show InChI InChI=1S/C33H33N7O4/c1-22-5-4-16-35-27(22)20-38-17-14-33(15-18-38)31(42)39(32(43)40(33)28-19-29(44-3)37-21-36-28)26-12-10-24(11-13-26)23-6-8-25(9-7-23)30(41)34-2/h4-13,16,19,21H,14-15,17-18,20H2,1-3H3,(H,34,41) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385792
(CHEMBL2041179)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(cc1)C(=O)N(C)C Show InChI InChI=1S/C34H35N7O4/c1-23-6-5-17-35-28(23)21-39-18-15-34(16-19-39)32(43)40(33(44)41(34)29-20-30(45-4)37-22-36-29)27-13-11-25(12-14-27)24-7-9-26(10-8-24)31(42)38(2)3/h5-14,17,20,22H,15-16,18-19,21H2,1-4H3 | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385793
(CHEMBL2041180)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(nc1)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C31H29N7O5/c1-20-4-3-13-32-25(20)18-36-14-11-31(12-15-36)29(41)37(30(42)38(31)26-16-27(43-2)35-19-34-26)23-9-10-24(33-17-23)21-5-7-22(8-6-21)28(39)40/h3-10,13,16-17,19H,11-12,14-15,18H2,1-2H3,(H,39,40) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385794
(CHEMBL2041181)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(nc1)-c1ccc(cc1C)C(O)=O Show InChI InChI=1S/C32H31N7O5/c1-20-5-4-12-33-26(20)18-37-13-10-32(11-14-37)30(42)38(31(43)39(32)27-16-28(44-3)36-19-35-27)23-7-9-25(34-17-23)24-8-6-22(29(40)41)15-21(24)2/h4-9,12,15-17,19H,10-11,13-14,18H2,1-3H3,(H,40,41) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385795
(CHEMBL2040854)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(nc1)-c1ccc(cc1C)C(O)=O)c1cc(=O)[nH]cn1 Show InChI InChI=1S/C31H29N7O5/c1-19-4-3-11-32-25(19)17-36-12-9-31(10-13-36)29(42)37(30(43)38(31)26-15-27(39)35-18-34-26)22-6-8-24(33-16-22)23-7-5-21(28(40)41)14-20(23)2/h3-8,11,14-16,18H,9-10,12-13,17H2,1-2H3,(H,40,41)(H,34,35,39) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385796
(CHEMBL2041182)Show SMILES Cc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(cc1C)C(O)=O Show InChI InChI=1S/C33H32N6O4/c1-21-5-4-14-34-28(21)19-37-15-12-33(13-16-37)31(42)38(32(43)39(33)29-18-23(3)35-20-36-29)26-9-6-24(7-10-26)27-11-8-25(30(40)41)17-22(27)2/h4-11,14,17-18,20H,12-13,15-16,19H2,1-3H3,(H,40,41) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385797
(CHEMBL2041183)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1C)C(O)=O)c1cc(ncn1)C(F)(F)F Show InChI InChI=1S/C33H29F3N6O4/c1-20-4-3-13-37-26(20)18-40-14-11-32(12-15-40)30(45)41(31(46)42(32)28-17-27(33(34,35)36)38-19-39-28)24-8-5-22(6-9-24)25-10-7-23(29(43)44)16-21(25)2/h3-10,13,16-17,19H,11-12,14-15,18H2,1-2H3,(H,43,44) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385798
(CHEMBL2041184)Show SMILES Cc1nccc(n1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(cc1C)C(O)=O Show InChI InChI=1S/C33H32N6O4/c1-21-5-4-15-35-28(21)20-37-17-13-33(14-18-37)31(42)38(32(43)39(33)29-12-16-34-23(3)36-29)26-9-6-24(7-10-26)27-11-8-25(30(40)41)19-22(27)2/h4-12,15-16,19H,13-14,17-18,20H2,1-3H3,(H,40,41) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385830
(CHEMBL2041185)Show SMILES COc1nccnc1N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(cc1C)C(O)=O Show InChI InChI=1S/C33H32N6O5/c1-21-5-4-14-34-27(21)20-37-17-12-33(13-18-37)31(42)38(32(43)39(33)28-29(44-3)36-16-15-35-28)25-9-6-23(7-10-25)26-11-8-24(30(40)41)19-22(26)2/h4-11,14-16,19H,12-13,17-18,20H2,1-3H3,(H,40,41) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385814
(CHEMBL2043169)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1cccc(c1)C(O)=O Show InChI InChI=1S/C32H30N6O5/c1-21-5-4-14-33-26(21)19-36-15-12-32(13-16-36)30(41)37(31(42)38(32)27-18-28(43-2)35-20-34-27)25-10-8-22(9-11-25)23-6-3-7-24(17-23)29(39)40/h3-11,14,17-18,20H,12-13,15-16,19H2,1-2H3,(H,39,40) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385813
(CHEMBL2043168)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C32H30N6O5/c1-21-4-3-15-33-26(21)19-36-16-13-32(14-17-36)30(41)37(31(42)38(32)27-18-28(43-2)35-20-34-27)25-11-9-23(10-12-25)22-5-7-24(8-6-22)29(39)40/h3-12,15,18,20H,13-14,16-17,19H2,1-2H3,(H,39,40) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385799
(CHEMBL2041186)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1C)C(O)=O)c1nccnc1C Show InChI InChI=1S/C33H32N6O4/c1-21-5-4-14-35-28(21)20-37-17-12-33(13-18-37)31(42)38(32(43)39(33)29-23(3)34-15-16-36-29)26-9-6-24(7-10-26)27-11-8-25(30(40)41)19-22(27)2/h4-11,14-16,19H,12-13,17-18,20H2,1-3H3,(H,40,41) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385806
(CHEMBL2041193)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1C)C(O)=O)c1ccncn1 Show InChI InChI=1S/C32H30N6O4/c1-21-4-3-14-34-27(21)19-36-16-12-32(13-17-36)30(41)37(31(42)38(32)28-11-15-33-20-35-28)25-8-5-23(6-9-25)26-10-7-24(29(39)40)18-22(26)2/h3-11,14-15,18,20H,12-13,16-17,19H2,1-2H3,(H,39,40) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385781
(CHEMBL2041168)Show SMILES COc1cc(ncn1)N1C(=O)N(C(=O)C11CCN(Cc2ncccc2C)CC1)c1ccc(cc1)-c1ccc(cc1)-c1cc[nH]n1 Show InChI InChI=1S/C34H32N8O3/c1-23-4-3-16-35-29(23)21-40-18-14-34(15-19-40)32(43)41(33(44)42(34)30-20-31(45-2)37-22-36-30)27-11-9-25(10-12-27)24-5-7-26(8-6-24)28-13-17-38-39-28/h3-13,16-17,20,22H,14-15,18-19,21H2,1-2H3,(H,38,39) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385801
(CHEMBL2041188)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1C)C(O)=O)c1ncccn1 Show InChI InChI=1S/C32H30N6O4/c1-21-5-3-14-33-27(21)20-36-17-12-32(13-18-36)29(41)37(31(42)38(32)30-34-15-4-16-35-30)25-9-6-23(7-10-25)26-11-8-24(28(39)40)19-22(26)2/h3-11,14-16,19H,12-13,17-18,20H2,1-2H3,(H,39,40) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385802
(CHEMBL2041189)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1)C(O)=O)c1cnccn1 Show InChI InChI=1S/C31H28N6O4/c1-21-3-2-14-33-26(21)20-35-17-12-31(13-18-35)29(40)36(30(41)37(31)27-19-32-15-16-34-27)25-10-8-23(9-11-25)22-4-6-24(7-5-22)28(38)39/h2-11,14-16,19H,12-13,17-18,20H2,1H3,(H,38,39) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385803
(CHEMBL2041190)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1C)C(O)=O)c1cnccn1 Show InChI InChI=1S/C32H30N6O4/c1-21-4-3-13-34-27(21)20-36-16-11-32(12-17-36)30(41)37(31(42)38(32)28-19-33-14-15-35-28)25-8-5-23(6-9-25)26-10-7-24(29(39)40)18-22(26)2/h3-10,13-15,18-19H,11-12,16-17,20H2,1-2H3,(H,39,40) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385804
(CHEMBL2041191)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(nc1)-c1ccc(cc1C)C(O)=O)c1cnccn1 Show InChI InChI=1S/C31H29N7O4/c1-20-4-3-11-33-26(20)19-36-14-9-31(10-15-36)29(41)37(30(42)38(31)27-18-32-12-13-34-27)23-6-8-25(35-17-23)24-7-5-22(28(39)40)16-21(24)2/h3-8,11-13,16-18H,9-10,14-15,19H2,1-2H3,(H,39,40) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385805
(CHEMBL2041192)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1)C(O)=O)c1ccncn1 Show InChI InChI=1S/C31H28N6O4/c1-21-3-2-15-33-26(21)19-35-17-13-31(14-18-35)29(40)36(30(41)37(31)27-12-16-32-20-34-27)25-10-8-23(9-11-25)22-4-6-24(7-5-22)28(38)39/h2-12,15-16,20H,13-14,17-19H2,1H3,(H,38,39) | 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+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50385832
(CHEMBL2043004)Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccccc1)c1cc(=O)[nH]cn1 Show InChI InChI=1S/C30H28N6O3/c1-21-6-5-15-31-25(21)19-34-16-13-30(14-17-34)28(38)35(29(39)36(30)26-18-27(37)33-20-32-26)24-11-9-23(10-12-24)22-7-3-2-4-8-22/h2-12,15,18,20H,13-14,16-17,19H2,1H3,(H,32,33,37) | 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 | 6.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 55: 2945-59 (2012)
Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW |
More data for this
Ligand-Target Pair | |
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