Found 120 hits with Last Name = 'katsuda' and Initial = 'y' Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50153597
(CHEMBL3775807)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2C[C@H](O)C[C@@H]2C(=O)Nc2ccc(C)cc2C)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:17.19,14.15,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;6.15,-6.82,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C27H38N4O2/c1-15(2)9-18-11-19(12-18)25-29-30-26(31(25)20-6-7-20)22-13-21(32)14-23(22)27(33)28-24-8-5-16(3)10-17(24)4/h5,8,10,15,18-23,32H,6-7,9,11-14H2,1-4H3,(H,28,33)/t18-,19+,21-,22-,23-/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 | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated with substrate for 5 mins followed by NADPH addition measure... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50153596
(CHEMBL3775765)Show SMILES CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1 Show InChI InChI=1S/C25H24N4OS/c1-2-29-24(20-14-18-9-3-4-10-19(18)15-20)27-28-25(29)31-16-23(30)26-22-13-7-11-17-8-5-6-12-21(17)22/h3-13,20H,2,14-16H2,1H3,(H,26,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50153598
(CHEMBL3775828)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1 |r,wD:4.3,6.8,(9.15,-15.02,;8.56,-13.94,;7.33,-13.91,;9.36,-12.63,;8.62,-11.28,;9.06,-9.8,;7.6,-9.42,;7.15,-10.85,;6.98,-8.01,;7.75,-6.68,;6.72,-5.53,;5.33,-6.17,;4,-5.4,;4,-3.86,;2.66,-3.08,;1.6,-3.7,;2.67,-1.54,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;-2.4,1.39,;,1.54,;1.33,.77,;2.4,1.39,;5.47,-7.69,;4.32,-8.72,;2.91,-9.1,;4.04,-10.15,)| Show InChI InChI=1S/C24H34N4O/c1-15(2)11-18-13-19(14-18)24-27-26-22(28(24)20-6-7-20)9-10-23(29)25-21-8-5-16(3)12-17(21)4/h5,8,12,15,18-20H,6-7,9-11,13-14H2,1-4H3,(H,25,29)/t18-,19+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated with substrate for 5 mins followed by NADPH addition measure... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50153595
(CHEMBL3775930)Show InChI InChI=1S/C23H34N4O/c1-4-27-21(13-11-19-8-6-5-7-9-19)25-26-22(27)14-15-23(28)24-20-12-10-17(2)16-18(20)3/h10,12,16,19H,4-9,11,13-15H2,1-3H3,(H,24,28) | 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 | 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated with substrate for 5 mins followed by NADPH addition measur... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated with substrate for 5 mins followed by NADPH addition measure... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50537147
(CHEMBL4537625)Show SMILES [Na;v0+].[#6]C([#6])([#6])[#6]-c1cc(no1)-c1onc(-[#6@@H](-[#6]-[#6]-[#6](-[#8-])=O)-[#6]-[#6](=O)-[#7]-c2ccc(Cl)cc2Cl)c1-[#6]-1-[#6]-[#6]-1 |r| Show InChI InChI=1S/C26H29Cl2N3O5.Na/c1-26(2,3)13-17-12-20(30-35-17)25-23(14-4-5-14)24(31-36-25)15(6-9-22(33)34)10-21(32)29-19-8-7-16(27)11-18(19)28;/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,29,32)(H,33,34);/q;+1/p-1/t15-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Prefectural University of Medicine
Curated by ChEMBL
| Assay Description
Time-dependent inhibition of human CYP3A4 using midazolam as substrate |
J Med Chem 62: 2837-2842 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01567
BindingDB Entry DOI: 10.7270/Q20R9SWS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50537147
(CHEMBL4537625)Show SMILES [Na;v0+].[#6]C([#6])([#6])[#6]-c1cc(no1)-c1onc(-[#6@@H](-[#6]-[#6]-[#6](-[#8-])=O)-[#6]-[#6](=O)-[#7]-c2ccc(Cl)cc2Cl)c1-[#6]-1-[#6]-[#6]-1 |r| Show InChI InChI=1S/C26H29Cl2N3O5.Na/c1-26(2,3)13-17-12-20(30-35-17)25-23(14-4-5-14)24(31-36-25)15(6-9-22(33)34)10-21(32)29-19-8-7-16(27)11-18(19)28;/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,29,32)(H,33,34);/q;+1/p-1/t15-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Prefectural University of Medicine
Curated by ChEMBL
| Assay Description
Time-dependent inhibition of human CYP2C9 |
J Med Chem 62: 2837-2842 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01567
BindingDB Entry DOI: 10.7270/Q20R9SWS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50537147
(CHEMBL4537625)Show SMILES [Na;v0+].[#6]C([#6])([#6])[#6]-c1cc(no1)-c1onc(-[#6@@H](-[#6]-[#6]-[#6](-[#8-])=O)-[#6]-[#6](=O)-[#7]-c2ccc(Cl)cc2Cl)c1-[#6]-1-[#6]-[#6]-1 |r| Show InChI InChI=1S/C26H29Cl2N3O5.Na/c1-26(2,3)13-17-12-20(30-35-17)25-23(14-4-5-14)24(31-36-25)15(6-9-22(33)34)10-21(32)29-19-8-7-16(27)11-18(19)28;/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,29,32)(H,33,34);/q;+1/p-1/t15-;/m0./s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Prefectural University of Medicine
Curated by ChEMBL
| Assay Description
Time-dependent inhibition of human CYP2D6 |
J Med Chem 62: 2837-2842 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01567
BindingDB Entry DOI: 10.7270/Q20R9SWS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50537147
(CHEMBL4537625)Show SMILES [Na;v0+].[#6]C([#6])([#6])[#6]-c1cc(no1)-c1onc(-[#6@@H](-[#6]-[#6]-[#6](-[#8-])=O)-[#6]-[#6](=O)-[#7]-c2ccc(Cl)cc2Cl)c1-[#6]-1-[#6]-[#6]-1 |r| Show InChI InChI=1S/C26H29Cl2N3O5.Na/c1-26(2,3)13-17-12-20(30-35-17)25-23(14-4-5-14)24(31-36-25)15(6-9-22(33)34)10-21(32)29-19-8-7-16(27)11-18(19)28;/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,29,32)(H,33,34);/q;+1/p-1/t15-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Prefectural University of Medicine
Curated by ChEMBL
| Assay Description
Time-dependent inhibition of human CYP2C19 |
J Med Chem 62: 2837-2842 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01567
BindingDB Entry DOI: 10.7270/Q20R9SWS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50537147
(CHEMBL4537625)Show SMILES [Na;v0+].[#6]C([#6])([#6])[#6]-c1cc(no1)-c1onc(-[#6@@H](-[#6]-[#6]-[#6](-[#8-])=O)-[#6]-[#6](=O)-[#7]-c2ccc(Cl)cc2Cl)c1-[#6]-1-[#6]-[#6]-1 |r| Show InChI InChI=1S/C26H29Cl2N3O5.Na/c1-26(2,3)13-17-12-20(30-35-17)25-23(14-4-5-14)24(31-36-25)15(6-9-22(33)34)10-21(32)29-19-8-7-16(27)11-18(19)28;/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,29,32)(H,33,34);/q;+1/p-1/t15-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Prefectural University of Medicine
Curated by ChEMBL
| Assay Description
Time-dependent inhibition of human CYP1A2 |
J Med Chem 62: 2837-2842 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01567
BindingDB Entry DOI: 10.7270/Q20R9SWS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/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 |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate preincubated with substrate for 5 mins followed by NADPH addition measure... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of CYP1A2 in human liver microsomes using ethoxyresorufin as substrate preincubated with substrate for 5 mins followed by NADPH addition m... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50537147
(CHEMBL4537625)Show SMILES [Na;v0+].[#6]C([#6])([#6])[#6]-c1cc(no1)-c1onc(-[#6@@H](-[#6]-[#6]-[#6](-[#8-])=O)-[#6]-[#6](=O)-[#7]-c2ccc(Cl)cc2Cl)c1-[#6]-1-[#6]-[#6]-1 |r| Show InChI InChI=1S/C26H29Cl2N3O5.Na/c1-26(2,3)13-17-12-20(30-35-17)25-23(14-4-5-14)24(31-36-25)15(6-9-22(33)34)10-21(32)29-19-8-7-16(27)11-18(19)28;/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,29,32)(H,33,34);/q;+1/p-1/t15-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Prefectural University of Medicine
Curated by ChEMBL
| Assay Description
Time-dependent inhibition of human CYP3A4 using testosterone as substrate |
J Med Chem 62: 2837-2842 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01567
BindingDB Entry DOI: 10.7270/Q20R9SWS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated with substrate for 5 mins followed by NADPH addition me... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2A6
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated with substrate for 5 mins followed by NADPH addition measured... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Retinoic acid receptor beta
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RARbeta |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Retinoic acid receptor alpha
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RARalpha |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human PR |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor delta
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human PPARdelta |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human PPARgamma |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human PPARalpha |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Oxysterols receptor LXR-alpha
(Mus musculus) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of mouse LXRalpha |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human FXR |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Vitamin D3 receptor
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human VDR |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Retinoic acid receptor RXR-alpha
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RXRalpha |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(MOUSE) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of mouse GR |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-beta
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORbeta |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Steroidogenic factor 1
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human SF-1 receptor |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-alpha
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORalpha |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153594
(CHEMBL3774855)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)| Show InChI InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 200 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human GST-tagged RORgamma ligand binding domain (253 to 518 residues) expressed in sf9 cells using biotin-EEPSLLKKLLLAPA by FRET assay |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153596
(CHEMBL3775765)Show SMILES CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1 Show InChI InChI=1S/C25H24N4OS/c1-2-29-24(20-14-18-9-3-4-10-19(18)15-20)27-28-25(29)31-16-23(30)26-22-13-7-11-17-8-5-6-12-21(17)22/h3-13,20H,2,14-16H2,1H3,(H,26,30) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 850 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human GST-tagged RORgamma ligand binding domain (253 to 518 residues) expressed in sf9 cells using biotin-EEPSLLKKLLLAPA by FRET assay |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153596
(CHEMBL3775765)Show SMILES CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1 Show InChI InChI=1S/C25H24N4OS/c1-2-29-24(20-14-18-9-3-4-10-19(18)15-20)27-28-25(29)31-16-23(30)26-22-13-7-11-17-8-5-6-12-21(17)22/h3-13,20H,2,14-16H2,1H3,(H,26,30) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153599
(CHEMBL3775014)Show SMILES CCn1c(OCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1 Show InChI InChI=1S/C25H24N4O2/c1-2-29-24(20-14-18-9-3-4-10-19(18)15-20)27-28-25(29)31-16-23(30)26-22-13-7-11-17-8-5-6-12-21(17)22/h3-13,20H,2,14-16H2,1H3,(H,26,30) | PDB
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| n/a | n/a | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153600
(CHEMBL3774878)Show SMILES CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1 Show InChI InChI=1S/C26H26N4O/c1-2-30-24(28-29-26(30)21-16-19-9-3-4-10-20(19)17-21)14-15-25(31)27-23-13-7-11-18-8-5-6-12-22(18)23/h3-13,21H,2,14-17H2,1H3,(H,27,31) | PDB
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| n/a | n/a | n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153601
(CHEMBL3775184)Show SMILES CCn1c(nnc1C1Cc2ccccc2C1)C(C)CC(=O)Nc1cccc2ccccc12 Show InChI InChI=1S/C27H28N4O/c1-3-31-26(29-30-27(31)22-16-20-10-4-5-11-21(20)17-22)18(2)15-25(32)28-24-14-8-12-19-9-6-7-13-23(19)24/h4-14,18,22H,3,15-17H2,1-2H3,(H,28,32) | PDB
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| n/a | n/a | n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153602
(CHEMBL3774818)Show SMILES CCn1c(CC(C)C(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1 Show InChI InChI=1S/C27H28N4O/c1-3-31-25(29-30-26(31)22-16-20-10-4-5-11-21(20)17-22)15-18(2)27(32)28-24-14-8-12-19-9-6-7-13-23(19)24/h4-14,18,22H,3,15-17H2,1-2H3,(H,28,32) | PDB
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| n/a | n/a | n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153603
(CHEMBL3774992)Show SMILES CCn1c(nnc1C1Cc2ccccc2C1)C(O)CC(=O)Nc1cccc2ccccc12 Show InChI InChI=1S/C26H26N4O2/c1-2-30-25(20-14-18-9-3-4-10-19(18)15-20)28-29-26(30)23(31)16-24(32)27-22-13-7-11-17-8-5-6-12-21(17)22/h3-13,20,23,31H,2,14-16H2,1H3,(H,27,32) | PDB
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| n/a | n/a | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153604
(CHEMBL3775198)Show InChI InChI=1S/C23H28N4O/c1-2-27-21(25-26-23(27)18-10-4-3-5-11-18)15-16-22(28)24-20-14-8-12-17-9-6-7-13-19(17)20/h6-9,12-14,18H,2-5,10-11,15-16H2,1H3,(H,24,28) | PDB
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| n/a | n/a | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153605
(CHEMBL3774702)Show InChI InChI=1S/C24H30N4O/c1-2-28-22(26-27-23(28)17-18-9-4-3-5-10-18)15-16-24(29)25-21-14-8-12-19-11-6-7-13-20(19)21/h6-8,11-14,18H,2-5,9-10,15-17H2,1H3,(H,25,29) | PDB
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| n/a | n/a | n/a | n/a | 1.40E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153606
(CHEMBL3775900)Show SMILES CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc1cccc2ccccc12 Show InChI InChI=1S/C25H32N4O/c1-2-29-23(16-15-19-9-4-3-5-10-19)27-28-24(29)17-18-25(30)26-22-14-8-12-20-11-6-7-13-21(20)22/h6-8,11-14,19H,2-5,9-10,15-18H2,1H3,(H,26,30) | PDB
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Article
PubMed
| n/a | n/a | n/a | n/a | 820 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153607
(CHEMBL3775499)Show InChI InChI=1S/C22H28N4O/c1-4-26-20(13-12-16(2)3)24-25-21(26)14-15-22(27)23-19-11-7-9-17-8-5-6-10-18(17)19/h5-11,16H,4,12-15H2,1-3H3,(H,23,27) | PDB
UniProtKB/SwissProt
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| n/a | n/a | n/a | n/a | 1.30E+4 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153622
(CHEMBL3775712)Show SMILES CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCC(C)(C)C Show InChI InChI=1S/C23H30N4O/c1-5-27-20(25-26-21(27)15-16-23(2,3)4)13-14-22(28)24-19-12-8-10-17-9-6-7-11-18(17)19/h6-12H,5,13-16H2,1-4H3,(H,24,28) | PDB
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| n/a | n/a | n/a | n/a | 6.70E+3 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153645
(CHEMBL3774888)Show SMILES CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCc1ccccc1 Show InChI InChI=1S/C25H26N4O/c1-2-29-23(16-15-19-9-4-3-5-10-19)27-28-24(29)17-18-25(30)26-22-14-8-12-20-11-6-7-13-21(20)22/h3-14H,2,15-18H2,1H3,(H,26,30) | PDB
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| n/a | n/a | n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153646
(CHEMBL3775781)Show InChI InChI=1S/C22H31ClN4O/c1-3-27-20(13-12-17-8-5-4-6-9-17)25-26-21(27)14-15-22(28)24-19-11-7-10-18(23)16(19)2/h7,10-11,17H,3-6,8-9,12-15H2,1-2H3,(H,24,28) | PDB
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| n/a | n/a | n/a | n/a | 960 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153595
(CHEMBL3775930)Show InChI InChI=1S/C23H34N4O/c1-4-27-21(13-11-19-8-6-5-7-9-19)25-26-22(27)14-15-23(28)24-20-12-10-17(2)16-18(20)3/h10,12,16,19H,4-9,11,13-15H2,1-3H3,(H,24,28) | PDB
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| n/a | n/a | n/a | n/a | 900 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153647
(CHEMBL3774416)Show SMILES CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc1cc(C)cc(C)c1 Show InChI InChI=1S/C23H34N4O/c1-4-27-21(11-10-19-8-6-5-7-9-19)25-26-22(27)12-13-23(28)24-20-15-17(2)14-18(3)16-20/h14-16,19H,4-13H2,1-3H3,(H,24,28) | PDB
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| n/a | n/a | n/a | n/a | 2.90E+3 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153648
(CHEMBL3774668)Show SMILES Cc1ccc(NC(=O)CCc2nnc(CCC3CCCCC3)n2C2CC2)c(C)c1 Show InChI InChI=1S/C24H34N4O/c1-17-8-12-21(18(2)16-17)25-24(29)15-14-23-27-26-22(28(23)20-10-11-20)13-9-19-6-4-3-5-7-19/h8,12,16,19-20H,3-7,9-11,13-15H2,1-2H3,(H,25,29) | PDB
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| Article
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| n/a | n/a | n/a | n/a | 980 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153649
(CHEMBL3775324)Show SMILES Cc1ccc(NC(=O)CCc2nnc(CCC3CCCCC3)n2C2CCC2)c(C)c1 Show InChI InChI=1S/C25H36N4O/c1-18-11-13-22(19(2)17-18)26-25(30)16-15-24-28-27-23(29(24)21-9-6-10-21)14-12-20-7-4-3-5-8-20/h11,13,17,20-21H,3-10,12,14-16H2,1-2H3,(H,26,30) | PDB
UniProtKB/SwissProt
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UniChem
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PubMed
| n/a | n/a | n/a | n/a | 9.50E+3 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50153650
(CHEMBL3774648)Show SMILES Cc1ccc(NC(=O)CCc2nnc(CCC3CCCCC3)n2C2CC2(F)F)c(C)c1 Show InChI InChI=1S/C24H32F2N4O/c1-16-8-10-19(17(2)14-16)27-23(31)13-12-22-29-28-21(30(22)20-15-24(20,25)26)11-9-18-6-4-3-5-7-18/h8,10,14,18,20H,3-7,9,11-13,15H2,1-2H3,(H,27,31) | PDB
UniProtKB/SwissProt
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UniChem
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PubMed
| n/a | n/a | n/a | n/a | 920 | n/a | n/a | n/a | n/a |
Central Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 lucifera... |
ACS Med Chem Lett 7: 23-7 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00253
BindingDB Entry DOI: 10.7270/Q2N58P7P |
More data for this
Ligand-Target Pair | |
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