Found 9 hits of Enzyme Inhibition Constant Data 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)) | BDBM151585
(US11739089, Compound Ketoconazole | US8987315, Ket...)Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
DrugBank
PC cid
PC sid
PDB
UniChem
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Laval University
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) by fluorescence assay |
J Med Chem 57: 204-22 (2014)
Article DOI: 10.1021/jm401639v
BindingDB Entry DOI: 10.7270/Q2V98C2Z |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
17-beta-hydroxysteroid dehydrogenase type 1
(Homo sapiens (Human)) | BDBM50373700
(CHEMBL410242)Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](Cc1cccc(c1)C(N)=O)[C@@H]2O |r| Show InChI InChI=1S/C26H31NO3/c1-26-10-9-21-20-8-6-19(28)13-16(20)5-7-22(21)23(26)14-18(24(26)29)12-15-3-2-4-17(11-15)25(27)30/h2-4,6,8,11,13,18,21-24,28-29H,5,7,9-10,12,14H2,1H3,(H2,27,30)/t18-,21+,22+,23-,24-,26-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
| MMDB
PDB
Article
PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Laval University
Curated by ChEMBL
| Assay Description
Inhibition of 17-beta HSD1 in human T47D cells assessed as transformation of [14C]E1 to [14C]E2 after 24 hrs by thin layer chromatography |
J Med Chem 57: 204-22 (2014)
Article DOI: 10.1021/jm401639v
BindingDB Entry DOI: 10.7270/Q2V98C2Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
17-beta-hydroxysteroid dehydrogenase type 1
(Homo sapiens (Human)) | BDBM50400509
(CHEMBL2203397)Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CCBr)ccc34)[C@@H]1C[C@H](Cc1cccc(c1)C(N)=O)[C@@H]2O |r| Show InChI InChI=1S/C28H34BrNO2/c1-28-11-9-23-22-7-5-17(10-12-29)13-19(22)6-8-24(23)25(28)16-21(26(28)31)15-18-3-2-4-20(14-18)27(30)32/h2-5,7,13-14,21,23-26,31H,6,8-12,15-16H2,1H3,(H2,30,32)/t21-,23+,24+,25-,26-,28-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 68 | n/a | n/a | n/a | n/a | n/a | n/a |
Laval University
Curated by ChEMBL
| Assay Description
Inhibition of 17-beta HSD1 in human T47D cells assessed as transformation of [14C]E1 to [14C]E2 after 24 hrs by thin layer chromatography |
J Med Chem 57: 204-22 (2014)
Article DOI: 10.1021/jm401639v
BindingDB Entry DOI: 10.7270/Q2V98C2Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
17-beta-hydroxysteroid dehydrogenase type 1
(Homo sapiens (Human)) | BDBM50400509
(CHEMBL2203397)Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CCBr)ccc34)[C@@H]1C[C@H](Cc1cccc(c1)C(N)=O)[C@@H]2O |r| Show InChI InChI=1S/C28H34BrNO2/c1-28-11-9-23-22-7-5-17(10-12-29)13-19(22)6-8-24(23)25(28)16-21(26(28)31)15-18-3-2-4-20(14-18)27(30)32/h2-5,7,13-14,21,23-26,31H,6,8-12,15-16H2,1H3,(H2,30,32)/t21-,23+,24+,25-,26-,28-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 97 | n/a | n/a | n/a | n/a | n/a | n/a |
Laval University
Curated by ChEMBL
| Assay Description
Inhibition of 17-beta HSD1 in human T47D cells |
J Med Chem 57: 204-22 (2014)
Article DOI: 10.1021/jm401639v
BindingDB Entry DOI: 10.7270/Q2V98C2Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
17-beta-hydroxysteroid dehydrogenase type 1
(Homo sapiens (Human)) | BDBM50495475
(CHEMBL3108979)Show SMILES [H][C@@]12C[C@H](Cc3cccc(c3)C(N)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(CCCBr)cc3CC[C@@]21[H] |r| Show InChI InChI=1S/C29H36BrNO2/c1-29-12-11-24-23-9-7-18(5-3-13-30)14-20(23)8-10-25(24)26(29)17-22(27(29)32)16-19-4-2-6-21(15-19)28(31)33/h2,4,6-7,9,14-15,22,24-27,32H,3,5,8,10-13,16-17H2,1H3,(H2,31,33)/t22-,24+,25+,26-,27-,29-/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 | 153 | n/a | n/a | n/a | n/a | n/a | n/a |
Laval University
Curated by ChEMBL
| Assay Description
Inhibition of 17-beta HSD1 in human T47D cells assessed as transformation of [14C]E1 to [14C]E2 after 24 hrs by thin layer chromatography |
J Med Chem 57: 204-22 (2014)
Article DOI: 10.1021/jm401639v
BindingDB Entry DOI: 10.7270/Q2V98C2Z |
More data for this
Ligand-Target Pair | |
17-beta-hydroxysteroid dehydrogenase type 1
(Homo sapiens (Human)) | BDBM50495474
(CHEMBL3108980)Show SMILES [H][C@@]12C[C@H](Cc3cccc(c3)C(N)=O)[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(OCCBr)cc3CC[C@@]21[H] |r| Show InChI InChI=1S/C28H34BrNO3/c1-28-10-9-23-22-8-6-21(33-12-11-29)15-18(22)5-7-24(23)25(28)16-20(26(28)31)14-17-3-2-4-19(13-17)27(30)32/h2-4,6,8,13,15,20,23-26,31H,5,7,9-12,14,16H2,1H3,(H2,30,32)/t20-,23+,24+,25-,26-,28-/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 | 172 | n/a | n/a | n/a | n/a | n/a | n/a |
Laval University
Curated by ChEMBL
| Assay Description
Inhibition of 17-beta HSD1 in human T47D cells assessed as transformation of [14C]E1 to [14C]E2 after 24 hrs by thin layer chromatography |
J Med Chem 57: 204-22 (2014)
Article DOI: 10.1021/jm401639v
BindingDB Entry DOI: 10.7270/Q2V98C2Z |
More data for this
Ligand-Target Pair | |
17-beta-hydroxysteroid dehydrogenase type 1
(Homo sapiens (Human)) | BDBM50400510
(CHEMBL2203399)Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CBr)ccc34)[C@@H]1C[C@H](Cc1cccc(c1)C(N)=O)[C@@H]2O |r| Show InChI InChI=1S/C27H32BrNO2/c1-27-10-9-22-21-7-5-17(15-28)13-18(21)6-8-23(22)24(27)14-20(25(27)30)12-16-3-2-4-19(11-16)26(29)31/h2-5,7,11,13,20,22-25,30H,6,8-10,12,14-15H2,1H3,(H2,29,31)/t20-,22+,23+,24-,25-,27-/m0/s1 | 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 | 430 | n/a | n/a | n/a | n/a | n/a | n/a |
Laval University
Curated by ChEMBL
| Assay Description
Inhibition of 17-beta HSD1 in human T47D cells assessed as transformation of [14C]E1 to [14C]E2 after 24 hrs by thin layer chromatography |
J Med Chem 57: 204-22 (2014)
Article DOI: 10.1021/jm401639v
BindingDB Entry DOI: 10.7270/Q2V98C2Z |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50373700
(CHEMBL410242)Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](Cc1cccc(c1)C(N)=O)[C@@H]2O |r| Show InChI InChI=1S/C26H31NO3/c1-26-10-9-21-20-8-6-19(28)13-16(20)5-7-22(21)23(26)14-18(24(26)29)12-15-3-2-4-17(11-15)25(27)30/h2-4,6,8,11,13,18,21-24,28-29H,5,7,9-10,12,14H2,1H3,(H2,27,30)/t18-,21+,22+,23-,24-,26-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 1.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Laval University
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) by fluorescence assay |
J Med Chem 57: 204-22 (2014)
Article DOI: 10.1021/jm401639v
BindingDB Entry DOI: 10.7270/Q2V98C2Z |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50400509
(CHEMBL2203397)Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CCBr)ccc34)[C@@H]1C[C@H](Cc1cccc(c1)C(N)=O)[C@@H]2O |r| Show InChI InChI=1S/C28H34BrNO2/c1-28-11-9-23-22-7-5-17(10-12-29)13-19(22)6-8-24(23)25(28)16-21(26(28)31)15-18-3-2-4-20(14-18)27(30)32/h2-5,7,13-14,21,23-26,31H,6,8-12,15-16H2,1H3,(H2,30,32)/t21-,23+,24+,25-,26-,28-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Laval University
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) by fluorescence assay |
J Med Chem 57: 204-22 (2014)
Article DOI: 10.1021/jm401639v
BindingDB Entry DOI: 10.7270/Q2V98C2Z |
More data for this
Ligand-Target Pair | |
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