Found 12 hits Enz. Inhib. hit(s) with all data for assayid = 5 entry = 50032901 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 2D6
(Homo sapiens (Human)) | BDBM50336378
((S)-2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]...)Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)Nc3ccc(cc3F)-c3nnn[nH]3)c2cc1F |r| Show InChI InChI=1S/C28H23ClF3N7O/c29-18-9-6-16(7-10-18)27-33-23-13-19(30)20(31)14-24(23)39(27)25(15-4-2-1-3-5-15)28(40)34-22-11-8-17(12-21(22)32)26-35-37-38-36-26/h6-15,25H,1-5H2,(H,34,40)(H,35,36,37,38)/t25-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 |
Bioorg Med Chem Lett 21: 1134-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50336380
((S)-2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]...)Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)NC3CCCCC3)c2cc1F |r| Show InChI InChI=1S/C27H30ClF2N3O/c28-19-13-11-18(12-14-19)26-32-23-15-21(29)22(30)16-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h11-17,20,25H,1-10H2,(H,31,34)/t25-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 |
Bioorg Med Chem Lett 21: 1134-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50336381
((S)-4-(2-(2-(4-chlorophenyl)-1H-benzo[d]imidazol-1...)Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3ccccc23)-c2ccc(Cl)cc2)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C29H25ClF3N3O3/c30-20-13-10-18(11-14-20)26-34-23-8-4-5-9-24(23)36(26)25(17-6-2-1-3-7-17)27(37)35-22-15-12-19(28(38)39)16-21(22)29(31,32)33/h4-5,8-17,25H,1-3,6-7H2,(H,35,37)(H,38,39)/t25-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 |
Bioorg Med Chem Lett 21: 1134-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50336386
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)cc1 |r| Show InChI InChI=1S/C28H24ClF2N3O3/c29-19-10-6-17(7-11-19)26-33-23-14-21(30)22(31)15-24(23)34(26)25(16-4-2-1-3-5-16)27(35)32-20-12-8-18(9-13-20)28(36)37/h6-16,25H,1-5H2,(H,32,35)(H,36,37)/t25-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 |
Bioorg Med Chem Lett 21: 1134-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50336388
(CHEMBL1668261 | FXR_64 | trans-4-((2S)-2-cyclohexy...)Show SMILES COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@H]2CC[C@@H](CC2)C(O)=O)c(OC)n1 |r,wU:17.18,27.29,wD:30.36,(11.8,-19.09,;11.04,-17.76,;9.49,-17.74,;8.72,-19.08,;7.17,-19.07,;6.42,-17.75,;4.41,-17.75,;3.93,-16.28,;2.39,-16.28,;1.33,-15.13,;-.15,-15.46,;-1.19,-14.32,;-.62,-16.92,;-2.12,-17.24,;.41,-18.07,;1.92,-17.75,;3.17,-18.65,;3.17,-20.21,;4.5,-20.98,;4.5,-22.52,;5.84,-23.29,;7.17,-22.52,;7.17,-20.98,;5.84,-20.21,;1.83,-20.98,;1.83,-22.52,;.5,-20.21,;-.84,-20.98,;-.84,-22.53,;-2.16,-23.29,;-3.47,-22.54,;-3.47,-21,;-2.17,-20.21,;-4.83,-23.32,;-6.17,-22.55,;-4.83,-24.88,;7.19,-16.41,;6.42,-15.07,;7.12,-13.7,;8.73,-16.41,)| Show InChI InChI=1S/C29H34F2N4O5/c1-39-24-13-12-19(28(34-24)40-2)26-33-22-14-20(30)21(31)15-23(22)35(26)25(16-6-4-3-5-7-16)27(36)32-18-10-8-17(9-11-18)29(37)38/h12-18,25H,3-11H2,1-2H3,(H,32,36)(H,37,38)/t17-,18-,25-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 |
Bioorg Med Chem Lett 21: 1134-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50336379
((S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro...)Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(Cl)c1 |r| Show InChI InChI=1S/C28H23Cl2F2N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-20(31)21(32)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-19(22)30/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 |
Bioorg Med Chem Lett 21: 1134-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50336383
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)Show SMILES Cc1cc(ccc1NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1)C(O)=O |r| Show InChI InChI=1S/C29H26ClF2N3O3/c1-16-13-19(29(37)38)9-12-23(16)34-28(36)26(17-5-3-2-4-6-17)35-25-15-22(32)21(31)14-24(25)33-27(35)18-7-10-20(30)11-8-18/h7-15,17,26H,2-6H2,1H3,(H,34,36)(H,37,38)/t26-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 |
Bioorg Med Chem Lett 21: 1134-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50336375
((S)-1-(4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-be...)Show SMILES OC(=O)C1(CC1)Oc1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1 |r| Show InChI InChI=1S/C31H27ClF3N3O4/c32-19-8-6-18(7-9-19)28-36-25-15-21(33)22(34)16-26(25)38(28)27(17-4-2-1-3-5-17)29(39)37-24-11-10-20(14-23(24)35)42-31(12-13-31)30(40)41/h6-11,14-17,27H,1-5,12-13H2,(H,37,39)(H,40,41)/t27-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 |
Bioorg Med Chem Lett 21: 1134-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50336385
(CHEMBL1668240 | trans-4-((S)-2-(2-(4-chlorophenyl)...)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1 |r,wU:12.20,6.9,wD:3.2,(-9.7,-28.54,;-8.37,-29.32,;-8.39,-30.86,;-7.03,-28.57,;-5.7,-29.35,;-4.35,-28.59,;-4.35,-27.05,;-5.67,-26.27,;-7.01,-27.03,;-3.01,-26.29,;-1.68,-27.07,;-1.69,-28.61,;-.34,-26.31,;.99,-27.09,;.96,-28.63,;2.29,-29.41,;3.63,-28.66,;3.64,-27.12,;2.31,-26.33,;-.33,-24.77,;.57,-23.51,;-.35,-22.26,;-1.82,-22.75,;-3.15,-21.99,;-4.48,-22.76,;-5.82,-21.99,;-4.48,-24.3,;-5.82,-25.07,;-3.15,-25.07,;-1.81,-24.3,;2.11,-23.5,;2.89,-24.83,;4.42,-24.82,;5.19,-23.48,;6.73,-23.47,;4.4,-22.15,;2.87,-22.16,)| Show InChI InChI=1S/C28H30ClF2N3O3/c29-19-10-6-17(7-11-19)26-33-23-14-21(30)22(31)15-24(23)34(26)25(16-4-2-1-3-5-16)27(35)32-20-12-8-18(9-13-20)28(36)37/h6-7,10-11,14-16,18,20,25H,1-5,8-9,12-13H2,(H,32,35)(H,36,37)/t18-,20-,25-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 |
Bioorg Med Chem Lett 21: 1134-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50336384
(CHEMBL1668239 | trans-(S)-2-(2-(4-chlorophenyl)-5,...)Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1 |r,wU:10.18,4.7,wD:1.0,(28.92,-17.2,;30.26,-16.44,;31.59,-17.22,;32.93,-16.47,;32.94,-14.93,;31.61,-14.15,;30.28,-14.9,;34.28,-14.17,;35.61,-14.95,;35.59,-16.49,;36.94,-14.19,;38.27,-14.97,;38.25,-16.51,;39.57,-17.29,;40.92,-16.53,;40.93,-14.99,;39.6,-14.2,;36.96,-12.65,;37.86,-11.39,;36.94,-10.14,;35.47,-10.63,;34.13,-9.86,;32.8,-10.63,;31.47,-9.86,;32.8,-12.18,;31.47,-12.95,;34.14,-12.95,;35.48,-12.18,;39.4,-11.37,;40.17,-12.7,;41.71,-12.7,;42.48,-11.36,;44.02,-11.35,;41.69,-10.02,;40.15,-10.04,)| Show InChI InChI=1S/C27H30ClF2N3O2/c28-18-8-6-17(7-9-18)26-32-23-14-21(29)22(30)15-24(23)33(26)25(16-4-2-1-3-5-16)27(35)31-19-10-12-20(34)13-11-19/h6-9,14-16,19-20,25,34H,1-5,10-13H2,(H,31,35)/t19-,20-,25-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 |
Bioorg Med Chem Lett 21: 1134-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50334234
((S)-2-(6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-ben...)Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)NC3CCCCC3)c2cc1Cl |r| Show InChI InChI=1S/C27H30Cl2FN3O/c28-19-13-11-18(12-14-19)26-32-23-16-22(30)21(29)15-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h11-17,20,25H,1-10H2,(H,31,34)/t25-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 |
Bioorg Med Chem Lett 21: 1134-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50336387
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1 |r| Show InChI InChI=1S/C28H23ClF3N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-19(30)20(31)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-21(22)32/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 |
Bioorg Med Chem Lett 21: 1134-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N |
More data for this Ligand-Target Pair | |