Found 19 hits for monomerid = 50600733 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kcal/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Bile acid receptor
(Homo sapiens (Human)) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 34 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 4.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Mus musculus) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 14 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
RNA-binding protein FXR2
(Homo sapiens) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair | |
RNA-binding protein FXR2
(Homo sapiens) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 191 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair | |
RNA-binding protein FXR2
(Homo sapiens) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 85 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair | |
RNA-binding protein FXR2
(Homo sapiens) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 389 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 7.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | PDB
MMDB
NCI pathway
Reactome pathway
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| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | PDB
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| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C8
(Homo sapiens (Human)) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | PDB
KEGG
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PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | PDB
MMDB
Reactome pathway
KEGG
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PC cid
PC sid
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UniChem
| Article
PubMed
| n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair | |
Solute carrier organic anion transporter family member 1B3
(Homo sapiens (Human)) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | PDB
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UniChem
| Article
PubMed
| n/a | n/a | 1.35E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Homo sapiens (Human)) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | PDB
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UniChem
| Article
PubMed
| n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair | |
UDP-glucuronosyltransferase 1A1
(Homo sapiens (Human)) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | UniProtKB/SwissProt
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| n/a | n/a | 1.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50600733
(CHEMBL5182534)Show SMILES CC(C)(F)c1nc(no1)C12CCC(CN(C(=O)[C@H]3C[C@@](O)(C3)C(F)(F)F)c3cccc(c3)-c3ccc(cc3)C(C)(C)O)(CC1)CC2 |r,wD:17.17,19.20,(9.31,1.6,;8.54,.26,;9.31,-1.07,;10.08,.26,;7,.26,;5.97,1.41,;4.57,.78,;4.73,-.75,;6.23,-1.07,;3.23,1.55,;3.23,3.09,;1.9,3.86,;.57,3.09,;-.77,3.86,;-2.1,3.09,;-3.43,3.86,;-3.43,5.4,;-4.77,3.09,;-6.1,3.86,;-6.89,2.51,;-7.97,3.6,;-5.55,1.74,;-8.37,2.11,;-9.46,3.2,;-9.91,2.11,;-8.77,.62,;-2.1,1.55,;-.76,.78,;-.76,-.76,;-2.09,-1.53,;-3.43,-.76,;-3.43,.78,;-4.76,-1.54,;-4.75,-3.08,;-6.08,-3.86,;-7.41,-3.09,;-7.43,-1.56,;-6.1,-.78,;-8.75,-3.86,;-10.08,-3.09,;-8.75,-5.4,;-10.08,-4.63,;.57,1.55,;1.9,.78,;1.13,1.92,;2.14,1.47,)| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 42 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00165
BindingDB Entry DOI: 10.7270/Q27S7STN |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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