Found 12 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 2C9
(Homo sapiens (Human)) | BDBM50448106
(CHEMBL3120505)Show SMILES CCc1cc2n(c(c(C#N)c2cc1F)-c1ccc(cn1)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1ncccn1 |r| Show InChI InChI=1S/C23H18F4N6O2S/c1-3-14-9-20-16(10-18(14)24)17(11-28)21(33(20)22-29-7-4-8-30-22)19-6-5-15(12-31-19)36(34,35)32-13(2)23(25,26)27/h4-10,12-13,32H,3H2,1-2H3/t13-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
PTC Therapeutics, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes |
J Med Chem 57: 2121-35 (2014)
Article DOI: 10.1021/jm401621g
BindingDB Entry DOI: 10.7270/Q2RR20RN |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50448107
(CHEMBL3121798)Show SMILES C[C@H](NS(=O)(=O)c1ccc(nc1)-c1c(C#N)c2cc(F)c(C)cc2n1-c1ncccc1F)C(F)(F)F |r,wD:1.0,(62.21,-19.89,;61.43,-18.56,;59.89,-18.57,;59.13,-19.9,;59.14,-21.44,;60.47,-20.67,;57.6,-19.91,;56.81,-18.58,;55.27,-18.59,;54.52,-19.93,;55.29,-21.26,;56.83,-21.25,;52.98,-19.94,;52.07,-18.7,;52.53,-17.23,;53,-15.76,;50.6,-19.18,;49.27,-18.42,;47.94,-19.19,;46.6,-18.42,;47.94,-20.73,;46.6,-21.5,;49.27,-21.5,;50.61,-20.72,;52.08,-21.19,;52.85,-22.52,;54.38,-22.51,;55.15,-23.83,;54.38,-25.17,;52.85,-25.17,;52.08,-23.84,;50.54,-23.84,;62.2,-17.22,;63.74,-17.21,;61.42,-15.89,;62.95,-15.87,)| Show InChI InChI=1S/C23H16F5N5O2S/c1-12-8-20-15(9-18(12)25)16(10-29)21(33(20)22-17(24)4-3-7-30-22)19-6-5-14(11-31-19)36(34,35)32-13(2)23(26,27)28/h3-9,11,13,32H,1-2H3/t13-/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 | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
PTC Therapeutics, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes |
J Med Chem 57: 2121-35 (2014)
Article DOI: 10.1021/jm401621g
BindingDB Entry DOI: 10.7270/Q2RR20RN |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50448108
(CHEMBL3121694)Show SMILES C[C@H](NS(=O)(=O)c1ccc(nc1)-c1c(C#N)c2cc(F)c(C)cc2n1-c1ncc(F)cn1)C(F)(F)F |r| Show InChI InChI=1S/C22H15F5N6O2S/c1-11-5-19-15(6-17(11)24)16(7-28)20(33(19)21-30-8-13(23)9-31-21)18-4-3-14(10-29-18)36(34,35)32-12(2)22(25,26)27/h3-6,8-10,12,32H,1-2H3/t12-/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 | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
PTC Therapeutics, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes |
J Med Chem 57: 2121-35 (2014)
Article DOI: 10.1021/jm401621g
BindingDB Entry DOI: 10.7270/Q2RR20RN |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50448107
(CHEMBL3121798)Show SMILES C[C@H](NS(=O)(=O)c1ccc(nc1)-c1c(C#N)c2cc(F)c(C)cc2n1-c1ncccc1F)C(F)(F)F |r,wD:1.0,(62.21,-19.89,;61.43,-18.56,;59.89,-18.57,;59.13,-19.9,;59.14,-21.44,;60.47,-20.67,;57.6,-19.91,;56.81,-18.58,;55.27,-18.59,;54.52,-19.93,;55.29,-21.26,;56.83,-21.25,;52.98,-19.94,;52.07,-18.7,;52.53,-17.23,;53,-15.76,;50.6,-19.18,;49.27,-18.42,;47.94,-19.19,;46.6,-18.42,;47.94,-20.73,;46.6,-21.5,;49.27,-21.5,;50.61,-20.72,;52.08,-21.19,;52.85,-22.52,;54.38,-22.51,;55.15,-23.83,;54.38,-25.17,;52.85,-25.17,;52.08,-23.84,;50.54,-23.84,;62.2,-17.22,;63.74,-17.21,;61.42,-15.89,;62.95,-15.87,)| Show InChI InChI=1S/C23H16F5N5O2S/c1-12-8-20-15(9-18(12)25)16(10-29)21(33(20)22-17(24)4-3-7-30-22)19-6-5-14(11-31-19)36(34,35)32-13(2)23(26,27)28/h3-9,11,13,32H,1-2H3/t13-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
PTC Therapeutics, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes |
J Med Chem 57: 2121-35 (2014)
Article DOI: 10.1021/jm401621g
BindingDB Entry DOI: 10.7270/Q2RR20RN |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50448109
(CHEMBL3121811)Show SMILES C[C@H](NS(=O)(=O)c1ccc(nc1)-c1c(C#N)c2cc(F)c(C)cc2n1-c1ncccn1)C(F)(F)F |r| Show InChI InChI=1S/C22H16F4N6O2S/c1-12-8-19-15(9-17(12)23)16(10-27)20(32(19)21-28-6-3-7-29-21)18-5-4-14(11-30-18)35(33,34)31-13(2)22(24,25)26/h3-9,11,13,31H,1-2H3/t13-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
PTC Therapeutics, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes |
J Med Chem 57: 2121-35 (2014)
Article DOI: 10.1021/jm401621g
BindingDB Entry DOI: 10.7270/Q2RR20RN |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50448106
(CHEMBL3120505)Show SMILES CCc1cc2n(c(c(C#N)c2cc1F)-c1ccc(cn1)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1ncccn1 |r| Show InChI InChI=1S/C23H18F4N6O2S/c1-3-14-9-20-16(10-18(14)24)17(11-28)21(33(20)22-29-7-4-8-30-22)19-6-5-15(12-31-19)36(34,35)32-13(2)23(25,26)27/h4-10,12-13,32H,3H2,1-2H3/t13-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
PTC Therapeutics, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes |
J Med Chem 57: 2121-35 (2014)
Article DOI: 10.1021/jm401621g
BindingDB Entry DOI: 10.7270/Q2RR20RN |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50448108
(CHEMBL3121694)Show SMILES C[C@H](NS(=O)(=O)c1ccc(nc1)-c1c(C#N)c2cc(F)c(C)cc2n1-c1ncc(F)cn1)C(F)(F)F |r| Show InChI InChI=1S/C22H15F5N6O2S/c1-11-5-19-15(6-17(11)24)16(7-28)20(33(19)21-30-8-13(23)9-31-21)18-4-3-14(10-29-18)36(34,35)32-12(2)22(25,26)27/h3-6,8-10,12,32H,1-2H3/t12-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
PTC Therapeutics, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes |
J Med Chem 57: 2121-35 (2014)
Article DOI: 10.1021/jm401621g
BindingDB Entry DOI: 10.7270/Q2RR20RN |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50448109
(CHEMBL3121811)Show SMILES C[C@H](NS(=O)(=O)c1ccc(nc1)-c1c(C#N)c2cc(F)c(C)cc2n1-c1ncccn1)C(F)(F)F |r| Show InChI InChI=1S/C22H16F4N6O2S/c1-12-8-19-15(9-17(12)23)16(10-27)20(32(19)21-28-6-3-7-29-21)18-5-4-14(11-30-18)35(33,34)31-13(2)22(24,25)26/h3-9,11,13,31H,1-2H3/t13-/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 | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
PTC Therapeutics, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes |
J Med Chem 57: 2121-35 (2014)
Article DOI: 10.1021/jm401621g
BindingDB Entry DOI: 10.7270/Q2RR20RN |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50448104
(CHEMBL3121804)Show SMILES CCc1cc2n(c(c(C#N)c2cc1F)-c1ccc(cn1)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1ncc(F)cn1 |r| Show InChI InChI=1S/C23H17F5N6O2S/c1-3-13-6-20-16(7-18(13)25)17(8-29)21(34(20)22-31-9-14(24)10-32-22)19-5-4-15(11-30-19)37(35,36)33-12(2)23(26,27)28/h4-7,9-12,33H,3H2,1-2H3/t12-/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 | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
PTC Therapeutics, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes |
J Med Chem 57: 2121-35 (2014)
Article DOI: 10.1021/jm401621g
BindingDB Entry DOI: 10.7270/Q2RR20RN |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50448105
(CHEMBL3121800)Show SMILES CCc1cc2n(c(c(C#N)c2cc1F)-c1ccc(cn1)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1ccccn1 |r| Show InChI InChI=1S/C24H19F4N5O2S/c1-3-15-10-21-17(11-19(15)25)18(12-29)23(33(21)22-6-4-5-9-30-22)20-8-7-16(13-31-20)36(34,35)32-14(2)24(26,27)28/h4-11,13-14,32H,3H2,1-2H3/t14-/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 | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
PTC Therapeutics, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes |
J Med Chem 57: 2121-35 (2014)
Article DOI: 10.1021/jm401621g
BindingDB Entry DOI: 10.7270/Q2RR20RN |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50448105
(CHEMBL3121800)Show SMILES CCc1cc2n(c(c(C#N)c2cc1F)-c1ccc(cn1)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1ccccn1 |r| Show InChI InChI=1S/C24H19F4N5O2S/c1-3-15-10-21-17(11-19(15)25)18(12-29)23(33(21)22-6-4-5-9-30-22)20-8-7-16(13-31-20)36(34,35)32-14(2)24(26,27)28/h4-11,13-14,32H,3H2,1-2H3/t14-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
PTC Therapeutics, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes |
J Med Chem 57: 2121-35 (2014)
Article DOI: 10.1021/jm401621g
BindingDB Entry DOI: 10.7270/Q2RR20RN |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50448104
(CHEMBL3121804)Show SMILES CCc1cc2n(c(c(C#N)c2cc1F)-c1ccc(cn1)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1ncc(F)cn1 |r| Show InChI InChI=1S/C23H17F5N6O2S/c1-3-13-6-20-16(7-18(13)25)17(8-29)21(34(20)22-31-9-14(24)10-32-22)19-5-4-15(11-30-19)37(35,36)33-12(2)23(26,27)28/h4-7,9-12,33H,3H2,1-2H3/t12-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
PTC Therapeutics, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes |
J Med Chem 57: 2121-35 (2014)
Article DOI: 10.1021/jm401621g
BindingDB Entry DOI: 10.7270/Q2RR20RN |
More data for this
Ligand-Target Pair | |
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