Found 26 hits Enz. Inhib. hit(s) with all data for entry = 50012050 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 2C8
(Homo sapiens (Human)) | BDBM50553584
(CHEMBL4763134)Show SMILES [H][C@@]12CCc3cc(c(F)cc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant CYP2C8 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50553584
(CHEMBL4763134)Show SMILES [H][C@@]12CCc3cc(c(F)cc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human ERG by patch clamp assay |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50553584
(CHEMBL4763134)Show SMILES [H][C@@]12CCc3cc(c(F)cc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant CYP3A4 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50553584
(CHEMBL4763134)Show SMILES [H][C@@]12CCc3cc(c(F)cc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant CYP2D6 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50553584
(CHEMBL4763134)Show SMILES [H][C@@]12CCc3cc(c(F)cc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant CYP2C19 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50553584
(CHEMBL4763134)Show SMILES [H][C@@]12CCc3cc(c(F)cc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant CYP2C9 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50553584
(CHEMBL4763134)Show SMILES [H][C@@]12CCc3cc(c(F)cc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of recombinant CYP1A2 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM383133
((1R,4r)-4-((3aR,9bR)-8-chloro-9b-((4-fluorophenyl)...)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(c(Cl)cc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:15.16,3.2,wD:6.9,14.38,(-10.29,1.31,;-10.01,-.21,;-11.19,-1.2,;-8.56,-.73,;-7.39,.27,;-5.94,-.25,;-5.67,-1.77,;-6.84,-2.76,;-8.29,-2.24,;-4.22,-2.29,;-3.94,-3.81,;-3.04,-1.3,;-3.15,.24,;-1.73,.82,;-.73,-.36,;-1.54,-1.66,;-.82,-3.02,;.72,-3.07,;1.53,-1.76,;3.07,-1.81,;3.88,-.5,;3.16,.86,;3.97,2.17,;1.62,.91,;.81,-.4,;5.42,-.55,;5.47,.99,;6.96,-.6,;8.5,-.64,;6.91,-2.13,;7.01,.94,;5.38,-2.09,;4.02,-2.81,;6.68,-2.9,;5.33,-3.63,;-.06,1.03,;1.21,1.9,;-.18,2.57,;-.93,2.31,;-2.46,2.19,;-3.33,3.47,;-2.66,4.85,;-3.53,6.13,;-1.12,4.97,;-.26,3.69,)| Show InChI InChI=1S/C29H26ClF8NO5S/c30-22-14-20-17(13-21(22)27(32,28(33,34)35)29(36,37)38)5-10-23-26(20,45(43,44)19-8-6-18(31)7-9-19)11-12-39(23)24(40)15-1-3-16(4-2-15)25(41)42/h6-9,13-16,23H,1-5,10-12H2,(H,41,42)/t15-,16-,23-,26-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 18 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr befor... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50553582
(CHEMBL4752644)Show SMILES [H][C@@]12CCc3cc(c(cc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C#N)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,10.28,1.0,(59.49,-27.96,;58.16,-28.74,;58.17,-27.19,;56.82,-26.4,;55.48,-27.18,;54.14,-26.42,;52.81,-27.19,;52.81,-28.73,;54.15,-29.5,;55.48,-28.74,;56.82,-29.51,;57.15,-31.03,;58.68,-31.19,;59.31,-29.78,;60.82,-29.46,;61.29,-27.99,;61.85,-30.6,;63.35,-30.27,;64.38,-31.43,;63.9,-32.89,;62.39,-33.2,;61.37,-32.06,;64.92,-34.04,;66.43,-33.73,;64.44,-35.5,;55.73,-30.6,;54.63,-31.69,;54.23,-30.19,;56.11,-32.09,;55.01,-33.16,;55.4,-34.65,;56.89,-35.06,;57.28,-36.55,;57.99,-33.97,;57.59,-32.49,;51.49,-29.5,;50.15,-30.27,;51.48,-26.42,;50.14,-25.65,;51.48,-24.88,;50.15,-24.11,;52.81,-24.11,;51.47,-23.34,;50.15,-27.19,;48.81,-26.42,;50.15,-28.73,;48.8,-27.95,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 13 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr befor... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50541922
(Bms-986251)Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 24 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr befor... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50553583
(CHEMBL4750276)Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 52 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr befor... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50553584
(CHEMBL4763134)Show SMILES [H][C@@]12CCc3cc(c(F)cc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 30 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr befor... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-alpha
(Homo sapiens (Human)) | BDBM50553584
(CHEMBL4763134)Show SMILES [H][C@@]12CCc3cc(c(F)cc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of GAL4-fused RORalpha (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-beta
(Homo sapiens (Human)) | BDBM50553584
(CHEMBL4763134)Show SMILES [H][C@@]12CCc3cc(c(F)cc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of GAL4-fused RORbeta (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50553584
(CHEMBL4763134)Show SMILES [H][C@@]12CCc3cc(c(F)cc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 2 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at RORgammat in mouse Th17 cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50553584
(CHEMBL4763134)Show SMILES [H][C@@]12CCc3cc(c(F)cc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 9.20E+3 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity of PXR (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Oxysterols receptor LXR-alpha
(Homo sapiens (Human)) | BDBM50553584
(CHEMBL4763134)Show SMILES [H][C@@]12CCc3cc(c(F)cc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.20E+4 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity of LXRalpha (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Oxysterols receptor LXR-beta
(Homo sapiens (Human)) | BDBM50553584
(CHEMBL4763134)Show SMILES [H][C@@]12CCc3cc(c(F)cc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >7.50E+3 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity of LXRbeta (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM383134
((1R,4r)-4-((3aR,9bR)-9b-((4-fluorophenyl)sulfonyl)...)Show SMILES Cc1cc2c(CC[C@H]3N(CC[C@@]23S(=O)(=O)c2ccc(F)cc2)C(=O)[C@H]2CC[C@@H](CC2)C(O)=O)cc1C(F)(C(F)(F)F)C(F)(F)F |r,wU:7.7,27.33,wD:24.26,11.13,(3.97,2.17,;3.16,.86,;1.62,.91,;.81,-.4,;1.53,-1.76,;.72,-3.07,;-.82,-3.02,;-1.54,-1.66,;-3.04,-1.3,;-3.15,.24,;-1.73,.82,;-.73,-.36,;-.06,1.03,;1.21,1.9,;-.18,2.57,;-.93,2.31,;-2.46,2.19,;-3.33,3.47,;-2.66,4.85,;-3.53,6.13,;-1.12,4.97,;-.26,3.69,;-4.22,-2.29,;-3.94,-3.81,;-5.67,-1.77,;-5.94,-.25,;-7.39,.27,;-8.56,-.73,;-8.29,-2.24,;-6.84,-2.76,;-10.01,-.21,;-10.29,1.31,;-11.19,-1.2,;3.07,-1.81,;3.88,-.5,;5.42,-.55,;5.47,.99,;6.96,-.6,;8.5,-.64,;6.91,-2.13,;7.01,.94,;5.38,-2.09,;4.02,-2.81,;6.68,-2.9,;5.33,-3.63,)| Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-23-19(15-22(16)28(32,29(33,34)35)30(36,37)38)6-11-24-27(23,45(43,44)21-9-7-20(31)8-10-21)12-13-39(24)25(40)17-2-4-18(5-3-17)26(41)42/h7-10,14-15,17-18,24H,2-6,11-13H2,1H3,(H,41,42)/t17-,18-,24-,27-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 40 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr befor... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50553581
(CHEMBL4759786)Show SMILES [H][C@@]12CCc3cc(c(Br)cc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:17.19,wD:20.26,11.29,1.0,(81.03,-6.64,;79.7,-7.42,;79.71,-5.87,;78.36,-5.09,;77.02,-5.86,;75.68,-5.1,;74.36,-5.87,;74.35,-7.42,;73.02,-8.19,;75.69,-8.19,;77.02,-7.42,;78.37,-8.2,;78.69,-9.71,;80.22,-9.87,;80.85,-8.46,;82.36,-8.14,;82.84,-6.67,;83.39,-9.28,;84.89,-8.95,;85.92,-10.11,;85.44,-11.57,;83.93,-11.88,;82.91,-10.74,;86.47,-12.72,;87.97,-12.41,;85.99,-14.18,;77.27,-9.28,;76.17,-10.37,;75.78,-8.87,;77.65,-10.77,;76.56,-11.84,;76.94,-13.33,;78.43,-13.75,;78.82,-15.24,;79.53,-12.66,;79.14,-11.17,;73.02,-5.1,;71.68,-4.33,;73.02,-3.56,;71.69,-2.79,;74.36,-2.79,;73.01,-2.02,;71.69,-5.87,;70.36,-5.1,;71.69,-7.41,;70.35,-6.63,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 33 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr befor... |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50553582
(CHEMBL4752644)Show SMILES [H][C@@]12CCc3cc(c(cc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C#N)C(F)(C(F)(F)F)C(F)(F)F |r,wU:16.18,wD:19.25,10.28,1.0,(59.49,-27.96,;58.16,-28.74,;58.17,-27.19,;56.82,-26.4,;55.48,-27.18,;54.14,-26.42,;52.81,-27.19,;52.81,-28.73,;54.15,-29.5,;55.48,-28.74,;56.82,-29.51,;57.15,-31.03,;58.68,-31.19,;59.31,-29.78,;60.82,-29.46,;61.29,-27.99,;61.85,-30.6,;63.35,-30.27,;64.38,-31.43,;63.9,-32.89,;62.39,-33.2,;61.37,-32.06,;64.92,-34.04,;66.43,-33.73,;64.44,-35.5,;55.73,-30.6,;54.63,-31.69,;54.23,-30.19,;56.11,-32.09,;55.01,-33.16,;55.4,-34.65,;56.89,-35.06,;57.28,-36.55,;57.99,-33.97,;57.59,-32.49,;51.49,-29.5,;50.15,-30.27,;51.48,-26.42,;50.14,-25.65,;51.48,-24.88,;50.15,-24.11,;52.81,-24.11,;51.47,-23.34,;50.15,-27.19,;48.81,-26.42,;50.15,-28.73,;48.8,-27.95,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 17 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at Gal4-fused RORgammat (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM383133
((1R,4r)-4-((3aR,9bR)-8-chloro-9b-((4-fluorophenyl)...)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(c(Cl)cc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:15.16,3.2,wD:6.9,14.38,(-10.29,1.31,;-10.01,-.21,;-11.19,-1.2,;-8.56,-.73,;-7.39,.27,;-5.94,-.25,;-5.67,-1.77,;-6.84,-2.76,;-8.29,-2.24,;-4.22,-2.29,;-3.94,-3.81,;-3.04,-1.3,;-3.15,.24,;-1.73,.82,;-.73,-.36,;-1.54,-1.66,;-.82,-3.02,;.72,-3.07,;1.53,-1.76,;3.07,-1.81,;3.88,-.5,;3.16,.86,;3.97,2.17,;1.62,.91,;.81,-.4,;5.42,-.55,;5.47,.99,;6.96,-.6,;8.5,-.64,;6.91,-2.13,;7.01,.94,;5.38,-2.09,;4.02,-2.81,;6.68,-2.9,;5.33,-3.63,;-.06,1.03,;1.21,1.9,;-.18,2.57,;-.93,2.31,;-2.46,2.19,;-3.33,3.47,;-2.66,4.85,;-3.53,6.13,;-1.12,4.97,;-.26,3.69,)| Show InChI InChI=1S/C29H26ClF8NO5S/c30-22-14-20-17(13-21(22)27(32,28(33,34)35)29(36,37)38)5-10-23-26(20,45(43,44)19-8-6-18(31)7-9-19)11-12-39(23)24(40)15-1-3-16(4-2-15)25(41)42/h6-9,13-16,23H,1-5,10-12H2,(H,41,42)/t15-,16-,23-,26-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 9.60 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at Gal4-fused RORgammat (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM383134
((1R,4r)-4-((3aR,9bR)-9b-((4-fluorophenyl)sulfonyl)...)Show SMILES Cc1cc2c(CC[C@H]3N(CC[C@@]23S(=O)(=O)c2ccc(F)cc2)C(=O)[C@H]2CC[C@@H](CC2)C(O)=O)cc1C(F)(C(F)(F)F)C(F)(F)F |r,wU:7.7,27.33,wD:24.26,11.13,(3.97,2.17,;3.16,.86,;1.62,.91,;.81,-.4,;1.53,-1.76,;.72,-3.07,;-.82,-3.02,;-1.54,-1.66,;-3.04,-1.3,;-3.15,.24,;-1.73,.82,;-.73,-.36,;-.06,1.03,;1.21,1.9,;-.18,2.57,;-.93,2.31,;-2.46,2.19,;-3.33,3.47,;-2.66,4.85,;-3.53,6.13,;-1.12,4.97,;-.26,3.69,;-4.22,-2.29,;-3.94,-3.81,;-5.67,-1.77,;-5.94,-.25,;-7.39,.27,;-8.56,-.73,;-8.29,-2.24,;-6.84,-2.76,;-10.01,-.21,;-10.29,1.31,;-11.19,-1.2,;3.07,-1.81,;3.88,-.5,;5.42,-.55,;5.47,.99,;6.96,-.6,;8.5,-.64,;6.91,-2.13,;7.01,.94,;5.38,-2.09,;4.02,-2.81,;6.68,-2.9,;5.33,-3.63,)| Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-23-19(15-22(16)28(32,29(33,34)35)30(36,37)38)6-11-24-27(23,45(43,44)21-9-7-20(31)8-10-21)12-13-39(24)25(40)17-2-4-18(5-3-17)26(41)42/h7-10,14-15,17-18,24H,2-6,11-13H2,1H3,(H,41,42)/t17-,18-,24-,27-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.80 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at Gal4-fused RORgammat (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50553581
(CHEMBL4759786)Show SMILES [H][C@@]12CCc3cc(c(Br)cc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:17.19,wD:20.26,11.29,1.0,(81.03,-6.64,;79.7,-7.42,;79.71,-5.87,;78.36,-5.09,;77.02,-5.86,;75.68,-5.1,;74.36,-5.87,;74.35,-7.42,;73.02,-8.19,;75.69,-8.19,;77.02,-7.42,;78.37,-8.2,;78.69,-9.71,;80.22,-9.87,;80.85,-8.46,;82.36,-8.14,;82.84,-6.67,;83.39,-9.28,;84.89,-8.95,;85.92,-10.11,;85.44,-11.57,;83.93,-11.88,;82.91,-10.74,;86.47,-12.72,;87.97,-12.41,;85.99,-14.18,;77.27,-9.28,;76.17,-10.37,;75.78,-8.87,;77.65,-10.77,;76.56,-11.84,;76.94,-13.33,;78.43,-13.75,;78.82,-15.24,;79.53,-12.66,;79.14,-11.17,;73.02,-5.1,;71.68,-4.33,;73.02,-3.56,;71.69,-2.79,;74.36,-2.79,;73.01,-2.02,;71.69,-5.87,;70.36,-5.1,;71.69,-7.41,;70.35,-6.63,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 3.20 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at Gal4-fused RORgammat (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50553579
(CHEMBL4750060)Show SMILES [H][C@@]12CCc3c(Br)c(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:17.19,wD:20.26,11.29,1.0,(37.63,-6.58,;36.31,-7.36,;36.31,-5.81,;34.96,-5.02,;33.62,-5.8,;32.29,-5.04,;32.28,-3.5,;30.96,-5.81,;30.96,-7.35,;32.29,-8.12,;33.62,-7.36,;34.97,-8.13,;35.29,-9.65,;36.83,-9.81,;37.45,-8.4,;38.96,-8.08,;39.44,-6.61,;39.99,-9.22,;41.49,-8.89,;42.52,-10.05,;42.04,-11.51,;40.53,-11.82,;39.51,-10.68,;43.07,-12.66,;44.58,-12.34,;42.59,-14.12,;33.87,-9.22,;32.77,-10.3,;32.38,-8.81,;34.26,-10.71,;33.16,-11.78,;33.54,-13.27,;35.03,-13.68,;35.42,-15.17,;36.13,-12.59,;35.74,-11.11,;29.62,-5.04,;28.28,-4.27,;29.62,-3.5,;28.29,-2.73,;30.96,-2.73,;29.61,-1.96,;28.29,-5.81,;26.96,-5.04,;28.29,-7.35,;26.95,-6.57,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 3.30E+3 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at Gal4-fused RORgammat (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50553580
(CHEMBL4799160)Show SMILES [H][C@@]12CCc3c(C)c(ccc3[C@@]1(CCN2C(=O)[C@H]1CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r,wU:17.19,wD:20.26,11.29,1.0,(59.6,-6.52,;58.27,-7.3,;58.27,-5.74,;56.93,-4.96,;55.59,-5.74,;54.25,-4.98,;54.25,-3.44,;52.92,-5.75,;52.92,-7.29,;54.25,-8.06,;55.58,-7.3,;56.93,-8.07,;57.25,-9.58,;58.79,-9.75,;59.42,-8.33,;60.93,-8.01,;61.4,-6.55,;61.96,-9.16,;63.46,-8.83,;64.49,-9.98,;64.01,-11.45,;62.5,-11.76,;61.48,-10.62,;65.03,-12.6,;66.54,-12.28,;64.55,-14.06,;55.83,-9.15,;54.74,-10.24,;54.34,-8.75,;56.22,-10.64,;55.12,-11.72,;55.51,-13.21,;57,-13.62,;57.38,-15.11,;58.09,-12.53,;57.7,-11.05,;51.59,-4.98,;50.25,-4.21,;51.59,-3.44,;50.25,-2.67,;52.92,-2.67,;51.58,-1.9,;50.26,-5.75,;48.92,-4.98,;50.26,-7.29,;48.91,-6.51,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 870 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inverse agonist activity at Gal4-fused RORgammat (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127521
BindingDB Entry DOI: 10.7270/Q2SN0DMB |
More data for this
Ligand-Target Pair | |
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