BindingDB logo
myBDB logout

PubMed code 25723005

Compile data set for download or QSAR
Found 111 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073585
PNG
(CHEMBL3408945)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C32H32N4O3/c1-35-30-12-9-24(38-2)18-26(30)32(31(35)37)19-27(32)23-8-10-25-28(33-34-29(25)17-23)11-7-21-3-5-22(6-4-21)20-36-13-15-39-16-14-36/h3-12,17-18,27H,13-16,19-20H2,1-2H3,(H,33,34)/b11-7+/t27-,32-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis in presence of ATP


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

PubMed
0.260n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis in presence of ATP


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073586
PNG
(CHEMBL3408946)
Show SMILES C[C@H]1CN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)C[C@@H](C)O1 |r|
Show InChI InChI=1/C32H32N4O2/c1-20-17-36(18-21(2)38-20)19-23-9-7-22(8-10-23)11-14-28-25-13-12-24(15-30(25)35-34-28)27-16-32(27)26-5-3-4-6-29(26)33-31(32)37/h3-15,20-21,27H,16-19H2,1-2H3,(H,33,37)(H,34,35)/b14-11+/t20-,21+,27-,32-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
0.730n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis in presence of ATP


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044656
PNG
(CHEMBL3353348)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN(C)C)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b12-8+/t24-,29-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.370n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073551
PNG
(CHEMBL3408955)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6[C@@H](C)CN(C)C[C@H]6C)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C34H37N5O2/c1-21-18-38(3)19-22(2)39(21)20-24-7-5-23(6-8-24)9-13-30-27-12-10-25(15-32(27)37-36-30)29-17-34(29)28-16-26(41-4)11-14-31(28)35-33(34)40/h5-16,21-22,29H,17-20H2,1-4H3,(H,35,40)(H,36,37)/b13-9+/t21-,22+,29-,34-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 0.390n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044657
PNG
(CHEMBL3353347)
Show SMILES CN(C)Cc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1/C28H26N4O/c1-32(2)17-19-9-7-18(8-10-19)11-14-24-21-13-12-20(15-26(21)31-30-24)23-16-28(23)22-5-3-4-6-25(22)29-27(28)33/h3-15,23H,16-17H2,1-2H3,(H,29,33)(H,30,31)/b14-11+/t23-,28-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.590n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073584
PNG
(CHEMBL3408944)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCCCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C32H32N4O2/c1-38-24-11-14-29-26(18-24)32(31(37)33-29)19-27(32)23-10-12-25-28(34-35-30(25)17-23)13-9-21-5-7-22(8-6-21)20-36-15-3-2-4-16-36/h5-14,17-18,27H,2-4,15-16,19-20H2,1H3,(H,33,37)(H,34,35)/b13-9+/t27-,32-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073550
PNG
(CHEMBL3408954)
Show SMILES C[C@H]1CN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)C[C@@H](C)N1C |r|
Show InChI InChI=1/C33H35N5O/c1-21-18-38(19-22(2)37(21)3)20-24-10-8-23(9-11-24)12-15-29-26-14-13-25(16-31(26)36-35-29)28-17-33(28)27-6-4-5-7-30(27)34-32(33)39/h4-16,21-22,28H,17-20H2,1-3H3,(H,34,39)(H,35,36)/b15-12+/t21-,22+,28-,33-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 0.640n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044665
PNG
(CHEMBL3353341)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(nc5)N5CCN(C)CC5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C30H30N6O2/c1-35-11-13-36(14-12-35)28-10-4-19(18-31-28)3-8-25-22-7-5-20(15-27(22)34-33-25)24-17-30(24)23-16-21(38-2)6-9-26(23)32-29(30)37/h3-10,15-16,18,24H,11-14,17H2,1-2H3,(H,32,37)(H,33,34)/b8-3+/t24-,30-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 0.75n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044674
PNG
(CHEMBL3353355)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C31H30N4O3/c1-37-23-8-11-28-25(17-23)31(30(36)32-28)18-26(31)22-7-9-24-27(33-34-29(24)16-22)10-6-20-2-4-21(5-3-20)19-35-12-14-38-15-13-35/h2-11,16-17,26H,12-15,18-19H2,1H3,(H,32,36)(H,33,34)/b10-6+/t26-,31-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044667
PNG
(CHEMBL3353362)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3ccc(CN4CCCCC4)cc3)n[nH]c2c1 |r|
Show InChI InChI=1/C31H30N4O/c36-30-31(25-6-2-3-7-28(25)32-30)19-26(31)23-13-14-24-27(33-34-29(24)18-23)15-12-21-8-10-22(11-9-21)20-35-16-4-1-5-17-35/h2-3,6-15,18,26H,1,4-5,16-17,19-20H2,(H,32,36)(H,33,34)/b15-12+/t26-,31-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073555
PNG
(CHEMBL3408941)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3ccc(cc3)N3CCNCC3)n[nH]c2c1 |r|
Show InChI InChI=1/C29H27N5O/c35-28-29(23-3-1-2-4-26(23)31-28)18-24(29)20-8-11-22-25(32-33-27(22)17-20)12-7-19-5-9-21(10-6-19)34-15-13-30-14-16-34/h1-12,17,24,30H,13-16,18H2,(H,31,35)(H,32,33)/b12-7+/t24-,29-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044662
PNG
(CHEMBL3353361)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3ccc(CN4CCCC4)cc3)n[nH]c2c1 |r|
Show InChI InChI=1/C30H28N4O/c35-29-30(24-5-1-2-6-27(24)31-29)18-25(30)22-12-13-23-26(32-33-28(23)17-22)14-11-20-7-9-21(10-8-20)19-34-15-3-4-16-34/h1-2,5-14,17,25H,3-4,15-16,18-19H2,(H,31,35)(H,32,33)/b14-11+/t25-,30-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073552
PNG
(CHEMBL3408956)
Show SMILES CN1CCC(CC1)Oc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1/C31H30N4O2/c1-35-16-14-23(15-17-35)37-22-10-6-20(7-11-22)8-13-27-24-12-9-21(18-29(24)34-33-27)26-19-31(26)25-4-2-3-5-28(25)32-30(31)36/h2-13,18,23,26H,14-17,19H2,1H3,(H,32,36)(H,33,34)/b13-8+/t26-,31-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044657
PNG
(CHEMBL3353347)
Show SMILES CN(C)Cc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1/C28H26N4O/c1-32(2)17-19-9-7-18(8-10-19)11-14-24-21-13-12-20(15-26(21)31-30-24)23-16-28(23)22-5-3-4-6-25(22)29-27(28)33/h3-15,23H,16-17H2,1-2H3,(H,29,33)(H,30,31)/b14-11+/t23-,28-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 1.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073585
PNG
(CHEMBL3408945)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C32H32N4O3/c1-35-30-12-9-24(38-2)18-26(30)32(31(35)37)19-27(32)23-8-10-25-28(33-34-29(25)17-23)11-7-21-3-5-22(6-4-21)20-36-13-15-39-16-14-36/h3-12,17-18,27H,13-16,19-20H2,1-2H3,(H,33,34)/b11-7+/t27-,32-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073554
PNG
(CHEMBL3408940)
Show SMILES CN1C(=O)[C@@]2(C[C@H]2c2ccc3c(\C=C\c4ccc(nc4)N4CCN(C)CC4)n[nH]c3c2)c2ccccc12 |r|
Show InChI InChI=1/C30H30N6O/c1-34-13-15-36(16-14-34)28-12-8-20(19-31-28)7-11-25-22-10-9-21(17-26(22)33-32-25)24-18-30(24)23-5-3-4-6-27(23)35(2)29(30)37/h3-12,17,19,24H,13-16,18H2,1-2H3,(H,32,33)/b11-7+/t24-,30-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073582
PNG
(CHEMBL3408942)
Show SMILES CN(C)Cc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)N(C)c3ccccc23)cc1 |r|
Show InChI InChI=1/C29H28N4O/c1-32(2)18-20-10-8-19(9-11-20)12-15-25-22-14-13-21(16-26(22)31-30-25)24-17-29(24)23-6-4-5-7-27(23)33(3)28(29)34/h4-16,24H,17-18H2,1-3H3,(H,30,31)/b15-12+/t24-,29-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044675
PNG
(CHEMBL3353354)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3ccc(CN4CCOCC4)cc3)n[nH]c2c1 |r|
Show InChI InChI=1/C30H28N4O2/c35-29-30(24-3-1-2-4-27(24)31-29)18-25(30)22-10-11-23-26(32-33-28(23)17-22)12-9-20-5-7-21(8-6-20)19-34-13-15-36-16-14-34/h1-12,17,25H,13-16,18-19H2,(H,31,35)(H,32,33)/b12-9+/t25-,30-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 1.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073547
PNG
(CHEMBL3408951)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(cc5)[C@H](C)N5CCOCC5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-21(37-14-16-40-17-15-37)23-7-4-22(5-8-23)6-12-29-26-11-9-24(18-30(26)35-34-29)28-20-33(28)27-19-25(39-3)10-13-31(27)36(2)32(33)38/h4-13,18-19,21,28H,14-17,20H2,1-3H3,(H,34,35)/b12-6+/t21-,28-,33-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073553
PNG
(CHEMBL3408957)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1/C33H34N4O2/c1-21(2)37-17-15-25(16-18-37)39-24-11-7-22(8-12-24)9-14-29-26-13-10-23(19-31(26)36-35-29)28-20-33(28)27-5-3-4-6-30(27)34-32(33)38/h3-14,19,21,25,28H,15-18,20H2,1-2H3,(H,34,38)(H,35,36)/b14-9+/t28-,33-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073549
PNG
(CHEMBL3408953)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3ccc(CN4CCCOCC4)cc3)n[nH]c2c1 |r|
Show InChI InChI=1/C31H30N4O2/c36-30-31(25-4-1-2-5-28(25)32-30)19-26(31)23-11-12-24-27(33-34-29(24)18-23)13-10-21-6-8-22(9-7-21)20-35-14-3-16-37-17-15-35/h1-2,4-13,18,26H,3,14-17,19-20H2,(H,32,36)(H,33,34)/b13-10+/t26-,31-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044674
PNG
(CHEMBL3353355)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C31H30N4O3/c1-37-23-8-11-28-25(17-23)31(30(36)32-28)18-26(31)22-7-9-24-27(33-34-29(24)16-22)10-6-20-2-4-21(5-3-20)19-35-12-14-38-15-13-35/h2-11,16-17,26H,12-15,18-19H2,1H3,(H,32,36)(H,33,34)/b10-6+/t26-,31-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 2.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 2.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044668
PNG
(CHEMBL3353357)
Show SMILES Cc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C31H30N4O2/c1-20-2-10-28-25(16-20)31(30(36)32-28)18-26(31)23-8-9-24-27(33-34-29(24)17-23)11-7-21-3-5-22(6-4-21)19-35-12-14-37-15-13-35/h2-11,16-17,26H,12-15,18-19H2,1H3,(H,32,36)(H,33,34)/b11-7+/t26-,31-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 3.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50044660
PNG
(CHEMBL3353342)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3cccnc3)n[nH]c2c1 |r|
Show InChI InChI=1/C24H18N4O/c29-23-24(18-5-1-2-6-21(18)26-23)13-19(24)16-8-9-17-20(27-28-22(17)12-16)10-7-15-4-3-11-25-14-15/h1-12,14,19H,13H2,(H,26,29)(H,27,28)/b10-7+/t19-,24-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 3.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073583
PNG
(CHEMBL3408943)
Show SMILES F[C@@H]1CCN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)C1 |r|
Show InChI InChI=1/C30H27FN4O/c31-22-13-14-35(18-22)17-20-7-5-19(6-8-20)9-12-26-23-11-10-21(15-28(23)34-33-26)25-16-30(25)24-3-1-2-4-27(24)32-29(30)36/h1-12,15,22,25H,13-14,16-18H2,(H,32,36)(H,33,34)/b12-9+/t22-,25+,30+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 3.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073548
PNG
(CHEMBL3408952)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3ccc(CN4CC5CCC(C4)O5)cc3)n[nH]c2c1 |r|
Show InChI InChI=1/C32H30N4O2/c37-31-32(26-3-1-2-4-29(26)33-31)16-27(32)22-10-13-25-28(34-35-30(25)15-22)14-9-20-5-7-21(8-6-20)17-36-18-23-11-12-24(19-36)38-23/h1-10,13-15,23-24,27H,11-12,16-19H2,(H,33,37)(H,34,35)/b14-9+/t23?,24?,27-,32-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 5.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073544
PNG
(CHEMBL3408948)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C34H36N4O3/c1-21-18-38(19-22(2)41-21)20-24-7-5-23(6-8-24)9-13-30-27-12-10-25(15-31(27)36-35-30)29-17-34(29)28-16-26(40-4)11-14-32(28)37(3)33(34)39/h5-16,21-22,29H,17-20H2,1-4H3,(H,35,36)/b13-9+/t21-,22+,29-,34-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 5.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of TRKA (unknown origin) by FRET analysis


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073586
PNG
(CHEMBL3408946)
Show SMILES C[C@H]1CN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)C[C@@H](C)O1 |r|
Show InChI InChI=1/C32H32N4O2/c1-20-17-36(18-21(2)38-20)19-23-9-7-22(8-10-23)11-14-28-25-13-12-24(15-30(25)35-34-28)27-16-32(27)26-5-3-4-6-29(26)33-31(32)37/h3-15,20-21,27H,16-19H2,1-2H3,(H,33,37)(H,34,35)/b14-11+/t20-,21+,27-,32-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 7.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073545
PNG
(CHEMBL3408949)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3cccc(CN4CCOCC4)c3)n[nH]c2c1 |r|
Show InChI InChI=1/C30H28N4O2/c35-29-30(24-6-1-2-7-27(24)31-29)18-25(30)22-9-10-23-26(32-33-28(23)17-22)11-8-20-4-3-5-21(16-20)19-34-12-14-36-15-13-34/h1-11,16-17,25H,12-15,18-19H2,(H,31,35)(H,32,33)/b11-8+/t25-,30-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 7.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of TRKB (unknown origin) by FRET analysis


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073546
PNG
(CHEMBL3408950)
Show SMILES C[C@H]1CN(Cc2cccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)c2)C[C@@H](C)O1 |r|
Show InChI InChI=1/C32H32N4O2/c1-20-17-36(18-21(2)38-20)19-23-7-5-6-22(14-23)10-13-28-25-12-11-24(15-30(25)35-34-28)27-16-32(27)26-8-3-4-9-29(26)33-31(32)37/h3-15,20-21,27H,16-19H2,1-2H3,(H,33,37)(H,34,35)/b13-10+/t20-,21+,27-,32-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by ELISA


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 22n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of TIE2 (unknown origin) by FRET analysis


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of AURKA (unknown origin) by FRET analysis


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073554
PNG
(CHEMBL3408940)
Show SMILES CN1C(=O)[C@@]2(C[C@H]2c2ccc3c(\C=C\c4ccc(nc4)N4CCN(C)CC4)n[nH]c3c2)c2ccccc12 |r|
Show InChI InChI=1/C30H30N6O/c1-34-13-15-36(16-14-34)28-12-8-20(19-31-28)7-11-25-22-10-9-21(17-26(22)33-32-25)24-18-30(24)23-5-3-4-6-27(23)35(2)29(30)37/h3-12,17,19,24H,13-16,18H2,1-2H3,(H,32,33)/b11-7+/t24-,30-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50073544
PNG
(CHEMBL3408948)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C34H36N4O3/c1-21-18-38(19-22(2)41-21)20-24-7-5-23(6-8-24)9-13-30-27-12-10-25(15-31(27)36-35-30)29-17-34(29)28-16-26(40-4)11-14-32(28)37(3)33(34)39/h5-16,21-22,29H,17-20H2,1-4H3,(H,35,36)/b13-9+/t21-,22+,29-,34-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 440n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50073547
PNG
(CHEMBL3408951)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(cc5)[C@H](C)N5CCOCC5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-21(37-14-16-40-17-15-37)23-7-4-22(5-8-23)6-12-29-26-11-9-24(18-30(26)35-34-29)28-20-33(28)27-19-25(39-3)10-13-31(27)36(2)32(33)38/h4-13,18-19,21,28H,14-17,20H2,1-3H3,(H,34,35)/b12-6+/t21-,28-,33-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 440n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073547
PNG
(CHEMBL3408951)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(cc5)[C@H](C)N5CCOCC5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-21(37-14-16-40-17-15-37)23-7-4-22(5-8-23)6-12-29-26-11-9-24(18-30(26)35-34-29)28-20-33(28)27-19-25(39-3)10-13-31(27)36(2)32(33)38/h4-13,18-19,21,28H,14-17,20H2,1-3H3,(H,34,35)/b12-6+/t21-,28-,33-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 450n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50073551
PNG
(CHEMBL3408955)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6[C@@H](C)CN(C)C[C@H]6C)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C34H37N5O2/c1-21-18-38(3)19-22(2)39(21)20-24-7-5-23(6-8-24)9-13-30-27-12-10-25(15-32(27)37-36-30)29-17-34(29)28-16-26(41-4)11-14-31(28)35-33(34)40/h5-16,21-22,29H,17-20H2,1-4H3,(H,35,40)(H,36,37)/b13-9+/t21-,22+,29-,34-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 560n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50044675
PNG
(CHEMBL3353354)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3ccc(CN4CCOCC4)cc3)n[nH]c2c1 |r|
Show InChI InChI=1/C30H28N4O2/c35-29-30(24-3-1-2-4-27(24)31-29)18-25(30)22-10-11-23-26(32-33-28(23)17-22)12-9-20-5-7-21(8-6-20)19-34-13-15-36-16-14-34/h1-12,17,25H,13-16,18-19H2,(H,31,35)(H,32,33)/b12-9+/t25-,30-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50073544
PNG
(CHEMBL3408948)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C34H36N4O3/c1-21-18-38(19-22(2)41-21)20-24-7-5-23(6-8-24)9-13-30-27-12-10-25(15-31(27)36-35-30)29-17-34(29)28-16-26(40-4)11-14-32(28)37(3)33(34)39/h5-16,21-22,29H,17-20H2,1-4H3,(H,35,36)/b13-9+/t21-,22+,29-,34-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 760n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50073586
PNG
(CHEMBL3408946)
Show SMILES C[C@H]1CN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)C[C@@H](C)O1 |r|
Show InChI InChI=1/C32H32N4O2/c1-20-17-36(18-21(2)38-20)19-23-9-7-22(8-10-23)11-14-28-25-13-12-24(15-30(25)35-34-28)27-16-32(27)26-5-3-4-6-29(26)33-31(32)37/h3-15,20-21,27H,16-19H2,1-2H3,(H,33,37)(H,34,35)/b14-11+/t20-,21+,27-,32-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50044674
PNG
(CHEMBL3353355)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C31H30N4O3/c1-37-23-8-11-28-25(17-23)31(30(36)32-28)18-26(31)22-7-9-24-27(33-34-29(24)16-22)10-6-20-2-4-21(5-3-20)19-35-12-14-38-15-13-35/h2-11,16-17,26H,12-15,18-19H2,1H3,(H,32,36)(H,33,34)/b10-6+/t26-,31-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50044675
PNG
(CHEMBL3353354)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3ccc(CN4CCOCC4)cc3)n[nH]c2c1 |r|
Show InChI InChI=1/C30H28N4O2/c35-29-30(24-3-1-2-4-27(24)31-29)18-25(30)22-10-11-23-26(32-33-28(23)17-22)12-9-20-5-7-21(8-6-20)19-34-13-15-36-16-14-34/h1-12,17,25H,13-16,18-19H2,(H,31,35)(H,32,33)/b12-9+/t25-,30-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50073551
PNG
(CHEMBL3408955)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6[C@@H](C)CN(C)C[C@H]6C)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C34H37N5O2/c1-21-18-38(3)19-22(2)39(21)20-24-7-5-23(6-8-24)9-13-30-27-12-10-25(15-32(27)37-36-30)29-17-34(29)28-16-26(41-4)11-14-31(28)35-33(34)40/h5-16,21-22,29H,17-20H2,1-4H3,(H,35,40)(H,36,37)/b13-9+/t21-,22+,29-,34-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 810n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50073555
PNG
(CHEMBL3408941)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3ccc(cc3)N3CCNCC3)n[nH]c2c1 |r|
Show InChI InChI=1/C29H27N5O/c35-28-29(23-3-1-2-4-26(23)31-28)18-24(29)20-8-11-22-25(32-33-27(22)17-20)12-7-19-5-9-21(10-6-19)34-15-13-30-14-16-34/h1-12,17,24,30H,13-16,18H2,(H,31,35)(H,32,33)/b12-7+/t24-,29-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50073547
PNG
(CHEMBL3408951)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(cc5)[C@H](C)N5CCOCC5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-21(37-14-16-40-17-15-37)23-7-4-22(5-8-23)6-12-29-26-11-9-24(18-30(26)35-34-29)28-20-33(28)27-19-25(39-3)10-13-31(27)36(2)32(33)38/h4-13,18-19,21,28H,14-17,20H2,1-3H3,(H,34,35)/b12-6+/t21-,28-,33-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50073583
PNG
(CHEMBL3408943)
Show SMILES F[C@@H]1CCN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)C1 |r|
Show InChI InChI=1/C30H27FN4O/c31-22-13-14-35(18-22)17-20-7-5-19(6-8-20)9-12-26-23-11-10-21(15-28(23)34-33-26)25-16-30(25)24-3-1-2-4-27(24)32-29(30)36/h1-12,15,22,25H,13-14,16-18H2,(H,32,36)(H,33,34)/b12-9+/t22-,25+,30+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 940n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50073585
PNG
(CHEMBL3408945)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C32H32N4O3/c1-35-30-12-9-24(38-2)18-26(30)32(31(35)37)19-27(32)23-8-10-25-28(33-34-29(25)17-23)11-7-21-3-5-22(6-4-21)20-36-13-15-39-16-14-36/h3-12,17-18,27H,13-16,19-20H2,1-2H3,(H,33,34)/b11-7+/t27-,32-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50073585
PNG
(CHEMBL3408945)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C32H32N4O3/c1-35-30-12-9-24(38-2)18-26(30)32(31(35)37)19-27(32)23-8-10-25-28(33-34-29(25)17-23)11-7-21-3-5-22(6-4-21)20-36-13-15-39-16-14-36/h3-12,17-18,27H,13-16,19-20H2,1-2H3,(H,33,34)/b11-7+/t27-,32-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50044657
PNG
(CHEMBL3353347)
Show SMILES CN(C)Cc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1/C28H26N4O/c1-32(2)17-19-9-7-18(8-10-19)11-14-24-21-13-12-20(15-26(21)31-30-24)23-16-28(23)22-5-3-4-6-25(22)29-27(28)33/h3-15,23H,16-17H2,1-2H3,(H,29,33)(H,30,31)/b14-11+/t23-,28-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073583
PNG
(CHEMBL3408943)
Show SMILES F[C@@H]1CCN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)C1 |r|
Show InChI InChI=1/C30H27FN4O/c31-22-13-14-35(18-22)17-20-7-5-19(6-8-20)9-12-26-23-11-10-21(15-28(23)34-33-26)25-16-30(25)24-3-1-2-4-27(24)32-29(30)36/h1-12,15,22,25H,13-14,16-18H2,(H,32,36)(H,33,34)/b12-9+/t22-,25+,30+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073544
PNG
(CHEMBL3408948)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C34H36N4O3/c1-21-18-38(19-22(2)41-21)20-24-7-5-23(6-8-24)9-13-30-27-12-10-25(15-31(27)36-35-30)29-17-34(29)28-16-26(40-4)11-14-32(28)37(3)33(34)39/h5-16,21-22,29H,17-20H2,1-4H3,(H,35,36)/b13-9+/t21-,22+,29-,34-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50044668
PNG
(CHEMBL3353357)
Show SMILES Cc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C31H30N4O2/c1-20-2-10-28-25(16-20)31(30(36)32-28)18-26(31)23-8-9-24-27(33-34-29(24)17-23)11-7-21-3-5-22(6-4-21)19-35-12-14-37-15-13-35/h2-11,16-17,26H,12-15,18-19H2,1H3,(H,32,36)(H,33,34)/b11-7+/t26-,31-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50044657
PNG
(CHEMBL3353347)
Show SMILES CN(C)Cc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1/C28H26N4O/c1-32(2)17-19-9-7-18(8-10-19)11-14-24-21-13-12-20(15-26(21)31-30-24)23-16-28(23)22-5-3-4-6-25(22)29-27(28)33/h3-15,23H,16-17H2,1-2H3,(H,29,33)(H,30,31)/b14-11+/t23-,28-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073584
PNG
(CHEMBL3408944)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCCCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C32H32N4O2/c1-38-24-11-14-29-26(18-24)32(31(37)33-29)19-27(32)23-10-12-25-28(34-35-30(25)17-23)13-9-21-5-7-22(8-6-21)20-36-15-3-2-4-16-36/h5-14,17-18,27H,2-4,15-16,19-20H2,1H3,(H,33,37)(H,34,35)/b13-9+/t27-,32-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073553
PNG
(CHEMBL3408957)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1/C33H34N4O2/c1-21(2)37-17-15-25(16-18-37)39-24-11-7-22(8-12-24)9-14-29-26-13-10-23(19-31(26)36-35-29)28-20-33(28)27-5-3-4-6-30(27)34-32(33)38/h3-14,19,21,25,28H,15-18,20H2,1-2H3,(H,34,38)(H,35,36)/b14-9+/t28-,33-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073582
PNG
(CHEMBL3408942)
Show SMILES CN(C)Cc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)N(C)c3ccccc23)cc1 |r|
Show InChI InChI=1/C29H28N4O/c1-32(2)18-20-10-8-19(9-11-20)12-15-25-22-14-13-21(16-26(22)31-30-25)24-17-29(24)23-6-4-5-7-27(23)33(3)28(29)34/h4-16,24H,17-18H2,1-3H3,(H,30,31)/b15-12+/t24-,29-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50044674
PNG
(CHEMBL3353355)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C31H30N4O3/c1-37-23-8-11-28-25(17-23)31(30(36)32-28)18-26(31)22-7-9-24-27(33-34-29(24)16-22)10-6-20-2-4-21(5-3-20)19-35-12-14-38-15-13-35/h2-11,16-17,26H,12-15,18-19H2,1H3,(H,32,36)(H,33,34)/b10-6+/t26-,31-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50073554
PNG
(CHEMBL3408940)
Show SMILES CN1C(=O)[C@@]2(C[C@H]2c2ccc3c(\C=C\c4ccc(nc4)N4CCN(C)CC4)n[nH]c3c2)c2ccccc12 |r|
Show InChI InChI=1/C30H30N6O/c1-34-13-15-36(16-14-34)28-12-8-20(19-31-28)7-11-25-22-10-9-21(17-26(22)33-32-25)24-18-30(24)23-5-3-4-6-27(23)35(2)29(30)37/h3-12,17,19,24H,13-16,18H2,1-2H3,(H,32,33)/b11-7+/t24-,30-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50044668
PNG
(CHEMBL3353357)
Show SMILES Cc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C31H30N4O2/c1-20-2-10-28-25(16-20)31(30(36)32-28)18-26(31)23-8-9-24-27(33-34-29(24)17-23)11-7-21-3-5-22(6-4-21)19-35-12-14-37-15-13-35/h2-11,16-17,26H,12-15,18-19H2,1H3,(H,32,36)(H,33,34)/b11-7+/t26-,31-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50073584
PNG
(CHEMBL3408944)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCCCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C32H32N4O2/c1-38-24-11-14-29-26(18-24)32(31(37)33-29)19-27(32)23-10-12-25-28(34-35-30(25)17-23)13-9-21-5-7-22(8-6-21)20-36-15-3-2-4-16-36/h5-14,17-18,27H,2-4,15-16,19-20H2,1H3,(H,33,37)(H,34,35)/b13-9+/t27-,32-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50073583
PNG
(CHEMBL3408943)
Show SMILES F[C@@H]1CCN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)C1 |r|
Show InChI InChI=1/C30H27FN4O/c31-22-13-14-35(18-22)17-20-7-5-19(6-8-20)9-12-26-23-11-10-21(15-28(23)34-33-26)25-16-30(25)24-3-1-2-4-27(24)32-29(30)36/h1-12,15,22,25H,13-14,16-18H2,(H,32,36)(H,33,34)/b12-9+/t22-,25+,30+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50044665
PNG
(CHEMBL3353341)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(nc5)N5CCN(C)CC5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C30H30N6O2/c1-35-11-13-36(14-12-35)28-10-4-19(18-31-28)3-8-25-22-7-5-20(15-27(22)34-33-25)24-17-30(24)23-16-21(38-2)6-9-26(23)32-29(30)37/h3-10,15-16,18,24H,11-14,17H2,1-2H3,(H,32,37)(H,33,34)/b8-3+/t24-,30-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073551
PNG
(CHEMBL3408955)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6[C@@H](C)CN(C)C[C@H]6C)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C34H37N5O2/c1-21-18-38(3)19-22(2)39(21)20-24-7-5-23(6-8-24)9-13-30-27-12-10-25(15-32(27)37-36-30)29-17-34(29)28-16-26(41-4)11-14-31(28)35-33(34)40/h5-16,21-22,29H,17-20H2,1-4H3,(H,35,40)(H,36,37)/b13-9+/t21-,22+,29-,34-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073553
PNG
(CHEMBL3408957)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1/C33H34N4O2/c1-21(2)37-17-15-25(16-18-37)39-24-11-7-22(8-12-24)9-14-29-26-13-10-23(19-31(26)36-35-29)28-20-33(28)27-5-3-4-6-30(27)34-32(33)38/h3-14,19,21,25,28H,15-18,20H2,1-2H3,(H,34,38)(H,35,36)/b14-9+/t28-,33-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50073555
PNG
(CHEMBL3408941)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3ccc(cc3)N3CCNCC3)n[nH]c2c1 |r|
Show InChI InChI=1/C29H27N5O/c35-28-29(23-3-1-2-4-26(23)31-28)18-24(29)20-8-11-22-25(32-33-27(22)17-20)12-7-19-5-9-21(10-6-19)34-15-13-30-14-16-34/h1-12,17,24,30H,13-16,18H2,(H,31,35)(H,32,33)/b12-7+/t24-,29-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50073586
PNG
(CHEMBL3408946)
Show SMILES C[C@H]1CN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)C[C@@H](C)O1 |r|
Show InChI InChI=1/C32H32N4O2/c1-20-17-36(18-21(2)38-20)19-23-9-7-22(8-10-23)11-14-28-25-13-12-24(15-30(25)35-34-28)27-16-32(27)26-5-3-4-6-29(26)33-31(32)37/h3-15,20-21,27H,16-19H2,1-2H3,(H,33,37)(H,34,35)/b14-11+/t20-,21+,27-,32-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50073582
PNG
(CHEMBL3408942)
Show SMILES CN(C)Cc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)N(C)c3ccccc23)cc1 |r|
Show InChI InChI=1/C29H28N4O/c1-32(2)18-20-10-8-19(9-11-20)12-15-25-22-14-13-21(16-26(22)31-30-25)24-17-29(24)23-6-4-5-7-27(23)33(3)28(29)34/h4-16,24H,17-18H2,1-3H3,(H,30,31)/b15-12+/t24-,29-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50073553
PNG
(CHEMBL3408957)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1/C33H34N4O2/c1-21(2)37-17-15-25(16-18-37)39-24-11-7-22(8-12-24)9-14-29-26-13-10-23(19-31(26)36-35-29)28-20-33(28)27-5-3-4-6-30(27)34-32(33)38/h3-14,19,21,25,28H,15-18,20H2,1-2H3,(H,34,38)(H,35,36)/b14-9+/t28-,33-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50044656
PNG
(CHEMBL3353348)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN(C)C)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b12-8+/t24-,29-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50044665
PNG
(CHEMBL3353341)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(nc5)N5CCN(C)CC5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C30H30N6O2/c1-35-11-13-36(14-12-35)28-10-4-19(18-31-28)3-8-25-22-7-5-20(15-27(22)34-33-25)24-17-30(24)23-16-21(38-2)6-9-26(23)32-29(30)37/h3-10,15-16,18,24H,11-14,17H2,1-2H3,(H,32,37)(H,33,34)/b8-3+/t24-,30-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073582
PNG
(CHEMBL3408942)
Show SMILES CN(C)Cc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)N(C)c3ccccc23)cc1 |r|
Show InChI InChI=1/C29H28N4O/c1-32(2)18-20-10-8-19(9-11-20)12-15-25-22-14-13-21(16-26(22)31-30-25)24-17-29(24)23-6-4-5-7-27(23)33(3)28(29)34/h4-16,24H,17-18H2,1-3H3,(H,30,31)/b15-12+/t24-,29-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 2.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50073553
PNG
(CHEMBL3408957)
Show SMILES CC(C)N1CCC(CC1)Oc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1/C33H34N4O2/c1-21(2)37-17-15-25(16-18-37)39-24-11-7-22(8-12-24)9-14-29-26-13-10-23(19-31(26)36-35-29)28-20-33(28)27-5-3-4-6-30(27)34-32(33)38/h3-14,19,21,25,28H,15-18,20H2,1-2H3,(H,34,38)(H,35,36)/b14-9+/t28-,33-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50044674
PNG
(CHEMBL3353355)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C31H30N4O3/c1-37-23-8-11-28-25(17-23)31(30(36)32-28)18-26(31)22-7-9-24-27(33-34-29(24)16-22)10-6-20-2-4-21(5-3-20)19-35-12-14-38-15-13-35/h2-11,16-17,26H,12-15,18-19H2,1H3,(H,32,36)(H,33,34)/b10-6+/t26-,31-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50073582
PNG
(CHEMBL3408942)
Show SMILES CN(C)Cc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)N(C)c3ccccc23)cc1 |r|
Show InChI InChI=1/C29H28N4O/c1-32(2)18-20-10-8-19(9-11-20)12-15-25-22-14-13-21(16-26(22)31-30-25)24-17-29(24)23-6-4-5-7-27(23)33(3)28(29)34/h4-16,24H,17-18H2,1-3H3,(H,30,31)/b15-12+/t24-,29-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 2.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50044675
PNG
(CHEMBL3353354)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3ccc(CN4CCOCC4)cc3)n[nH]c2c1 |r|
Show InChI InChI=1/C30H28N4O2/c35-29-30(24-3-1-2-4-27(24)31-29)18-25(30)22-10-11-23-26(32-33-28(23)17-22)12-9-20-5-7-21(8-6-20)19-34-13-15-36-16-14-34/h1-12,17,25H,13-16,18-19H2,(H,31,35)(H,32,33)/b12-9+/t25-,30-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 2.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073555
PNG
(CHEMBL3408941)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3ccc(cc3)N3CCNCC3)n[nH]c2c1 |r|
Show InChI InChI=1/C29H27N5O/c35-28-29(23-3-1-2-4-26(23)31-28)18-24(29)20-8-11-22-25(32-33-27(22)17-20)12-7-19-5-9-21(10-6-19)34-15-13-30-14-16-34/h1-12,17,24,30H,13-16,18H2,(H,31,35)(H,32,33)/b12-7+/t24-,29-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 2.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073554
PNG
(CHEMBL3408940)
Show SMILES CN1C(=O)[C@@]2(C[C@H]2c2ccc3c(\C=C\c4ccc(nc4)N4CCN(C)CC4)n[nH]c3c2)c2ccccc12 |r|
Show InChI InChI=1/C30H30N6O/c1-34-13-15-36(16-14-34)28-12-8-20(19-31-28)7-11-25-22-10-9-21(17-26(22)33-32-25)24-18-30(24)23-5-3-4-6-27(23)35(2)29(30)37/h3-12,17,19,24H,13-16,18H2,1-2H3,(H,32,33)/b11-7+/t24-,30-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 2.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50044668
PNG
(CHEMBL3353357)
Show SMILES Cc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C31H30N4O2/c1-20-2-10-28-25(16-20)31(30(36)32-28)18-26(31)23-8-9-24-27(33-34-29(24)17-23)11-7-21-3-5-22(6-4-21)19-35-12-14-37-15-13-35/h2-11,16-17,26H,12-15,18-19H2,1H3,(H,32,36)(H,33,34)/b11-7+/t26-,31-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 3.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50073584
PNG
(CHEMBL3408944)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCCCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C32H32N4O2/c1-38-24-11-14-29-26(18-24)32(31(37)33-29)19-27(32)23-10-12-25-28(34-35-30(25)17-23)13-9-21-5-7-22(8-6-21)20-36-15-3-2-4-16-36/h5-14,17-18,27H,2-4,15-16,19-20H2,1H3,(H,33,37)(H,34,35)/b13-9+/t27-,32-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 3.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50044656
PNG
(CHEMBL3353348)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN(C)C)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b12-8+/t24-,29-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 3.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50073554
PNG
(CHEMBL3408940)
Show SMILES CN1C(=O)[C@@]2(C[C@H]2c2ccc3c(\C=C\c4ccc(nc4)N4CCN(C)CC4)n[nH]c3c2)c2ccccc12 |r|
Show InChI InChI=1/C30H30N6O/c1-34-13-15-36(16-14-34)28-12-8-20(19-31-28)7-11-25-22-10-9-21(17-26(22)33-32-25)24-18-30(24)23-5-3-4-6-27(23)35(2)29(30)37/h3-12,17,19,24H,13-16,18H2,1-2H3,(H,32,33)/b11-7+/t24-,30-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 3.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 4.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073586
PNG
(CHEMBL3408946)
Show SMILES C[C@H]1CN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)C[C@@H](C)O1 |r|
Show InChI InChI=1/C32H32N4O2/c1-20-17-36(18-21(2)38-20)19-23-9-7-22(8-10-23)11-14-28-25-13-12-24(15-30(25)35-34-28)27-16-32(27)26-5-3-4-6-29(26)33-31(32)37/h3-15,20-21,27H,16-19H2,1-2H3,(H,33,37)(H,34,35)/b14-11+/t20-,21+,27-,32-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50044657
PNG
(CHEMBL3353347)
Show SMILES CN(C)Cc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1/C28H26N4O/c1-32(2)17-19-9-7-18(8-10-19)11-14-24-21-13-12-20(15-26(21)31-30-24)23-16-28(23)22-5-3-4-6-25(22)29-27(28)33/h3-15,23H,16-17H2,1-2H3,(H,29,33)(H,30,31)/b14-11+/t23-,28-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073586
PNG
(CHEMBL3408946)
Show SMILES C[C@H]1CN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)C[C@@H](C)O1 |r|
Show InChI InChI=1/C32H32N4O2/c1-20-17-36(18-21(2)38-20)19-23-9-7-22(8-10-23)11-14-28-25-13-12-24(15-30(25)35-34-28)27-16-32(27)26-5-3-4-6-29(26)33-31(32)37/h3-15,20-21,27H,16-19H2,1-2H3,(H,33,37)(H,34,35)/b14-11+/t20-,21+,27-,32-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 5.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073584
PNG
(CHEMBL3408944)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCCCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C32H32N4O2/c1-38-24-11-14-29-26(18-24)32(31(37)33-29)19-27(32)23-10-12-25-28(34-35-30(25)17-23)13-9-21-5-7-22(8-6-21)20-36-15-3-2-4-16-36/h5-14,17-18,27H,2-4,15-16,19-20H2,1H3,(H,33,37)(H,34,35)/b13-9+/t27-,32-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 5.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50044665
PNG
(CHEMBL3353341)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(nc5)N5CCN(C)CC5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C30H30N6O2/c1-35-11-13-36(14-12-35)28-10-4-19(18-31-28)3-8-25-22-7-5-20(15-27(22)34-33-25)24-17-30(24)23-16-21(38-2)6-9-26(23)32-29(30)37/h3-10,15-16,18,24H,11-14,17H2,1-2H3,(H,32,37)(H,33,34)/b8-3+/t24-,30-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 5.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073585
PNG
(CHEMBL3408945)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C32H32N4O3/c1-35-30-12-9-24(38-2)18-26(30)32(31(35)37)19-27(32)23-8-10-25-28(33-34-29(25)17-23)11-7-21-3-5-22(6-4-21)20-36-13-15-39-16-14-36/h3-12,17-18,27H,13-16,19-20H2,1-2H3,(H,33,34)/b11-7+/t27-,32-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 6.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50044668
PNG
(CHEMBL3353357)
Show SMILES Cc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C31H30N4O2/c1-20-2-10-28-25(16-20)31(30(36)32-28)18-26(31)23-8-9-24-27(33-34-29(24)17-23)11-7-21-3-5-22(6-4-21)19-35-12-14-37-15-13-35/h2-11,16-17,26H,12-15,18-19H2,1H3,(H,32,36)(H,33,34)/b11-7+/t26-,31-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 6.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50044675
PNG
(CHEMBL3353354)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3ccc(CN4CCOCC4)cc3)n[nH]c2c1 |r|
Show InChI InChI=1/C30H28N4O2/c35-29-30(24-3-1-2-4-27(24)31-29)18-25(30)22-10-11-23-26(32-33-28(23)17-22)12-9-20-5-7-21(8-6-20)19-34-13-15-36-16-14-34/h1-12,17,25H,13-16,18-19H2,(H,31,35)(H,32,33)/b12-9+/t25-,30-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 6.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50044674
PNG
(CHEMBL3353355)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C31H30N4O3/c1-37-23-8-11-28-25(17-23)31(30(36)32-28)18-26(31)22-7-9-24-27(33-34-29(24)16-22)10-6-20-2-4-21(5-3-20)19-35-12-14-38-15-13-35/h2-11,16-17,26H,12-15,18-19H2,1H3,(H,32,36)(H,33,34)/b10-6+/t26-,31-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 6.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50044656
PNG
(CHEMBL3353348)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN(C)C)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b12-8+/t24-,29-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 7.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50044665
PNG
(CHEMBL3353341)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(nc5)N5CCN(C)CC5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C30H30N6O2/c1-35-11-13-36(14-12-35)28-10-4-19(18-31-28)3-8-25-22-7-5-20(15-27(22)34-33-25)24-17-30(24)23-16-21(38-2)6-9-26(23)32-29(30)37/h3-10,15-16,18,24H,11-14,17H2,1-2H3,(H,32,37)(H,33,34)/b8-3+/t24-,30-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073583
PNG
(CHEMBL3408943)
Show SMILES F[C@@H]1CCN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)C1 |r|
Show InChI InChI=1/C30H27FN4O/c31-22-13-14-35(18-22)17-20-7-5-19(6-8-20)9-12-26-23-11-10-21(15-28(23)34-33-26)25-16-30(25)24-3-1-2-4-27(24)32-29(30)36/h1-12,15,22,25H,13-14,16-18H2,(H,32,36)(H,33,34)/b12-9+/t22-,25+,30+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073544
PNG
(CHEMBL3408948)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C34H36N4O3/c1-21-18-38(19-22(2)41-21)20-24-7-5-23(6-8-24)9-13-30-27-12-10-25(15-31(27)36-35-30)29-17-34(29)28-16-26(40-4)11-14-32(28)37(3)33(34)39/h5-16,21-22,29H,17-20H2,1-4H3,(H,35,36)/b13-9+/t21-,22+,29-,34-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073551
PNG
(CHEMBL3408955)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6[C@@H](C)CN(C)C[C@H]6C)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C34H37N5O2/c1-21-18-38(3)19-22(2)39(21)20-24-7-5-23(6-8-24)9-13-30-27-12-10-25(15-32(27)37-36-30)29-17-34(29)28-16-26(41-4)11-14-31(28)35-33(34)40/h5-16,21-22,29H,17-20H2,1-4H3,(H,35,40)(H,36,37)/b13-9+/t21-,22+,29-,34-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50044657
PNG
(CHEMBL3353347)
Show SMILES CN(C)Cc1ccc(\C=C\c2n[nH]c3cc(ccc23)[C@@H]2C[C@@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1/C28H26N4O/c1-32(2)17-19-9-7-18(8-10-19)11-14-24-21-13-12-20(15-26(21)31-30-24)23-16-28(23)22-5-3-4-6-25(22)29-27(28)33/h3-15,23H,16-17H2,1-2H3,(H,29,33)(H,30,31)/b14-11+/t23-,28-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073547
PNG
(CHEMBL3408951)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(cc5)[C@H](C)N5CCOCC5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-21(37-14-16-40-17-15-37)23-7-4-22(5-8-23)6-12-29-26-11-9-24(18-30(26)35-34-29)28-20-33(28)27-19-25(39-3)10-13-31(27)36(2)32(33)38/h4-13,18-19,21,28H,14-17,20H2,1-3H3,(H,34,35)/b12-6+/t21-,28-,33-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.10E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50073585
PNG
(CHEMBL3408945)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C32H32N4O3/c1-35-30-12-9-24(38-2)18-26(30)32(31(35)37)19-27(32)23-8-10-25-28(33-34-29(25)17-23)11-7-21-3-5-22(6-4-21)20-36-13-15-39-16-14-36/h3-12,17-18,27H,13-16,19-20H2,1-2H3,(H,33,34)/b11-7+/t27-,32-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

PubMed
n/an/an/an/a 88n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of TRKB (unknown origin) by cell-based assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

PubMed
n/an/an/an/a 510n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of AURKA (unknown origin) by cell-based assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

PubMed
n/an/an/an/a 117n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of TIE2 (unknown origin) by cell-based assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

PubMed
n/an/an/an/a 84n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of TRKA (unknown origin) by cell-based assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

PubMed
n/an/an/an/a 12n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by cell-based assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%