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BDBM50442885 CHEMBL3138693

SMILES: [H][C@]12CC[C@@]3(C)[C@@H](OC(=O)C=C3[C@]1(C)[C@@H](C[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)OC(C)=O)c1ccoc1

InChI Key: InChIKey=FJIIOEQLAAKWEL-VSELDIKBSA-N

Data: 4 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50442885   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50442885
PNG
(CHEMBL3138693)
Show SMILES [H][C@]12CC[C@@]3(C)[C@@H](OC(=O)C=C3[C@]1(C)[C@@H](C[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)OC(C)=O)c1ccoc1 |r,c:10|
Show InChI InChI=1S/C28H38O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h9,12,14-15,18-19,21-22,24,30H,7-8,10-11,13H2,1-6H3/t18-,19+,21+,22-,24+,26-,27-,28-/m1/s1
UniProtKB/SwissProt
UniProtKB/TrEMBL

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PC sid
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Article
PubMed
930n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50442885
PNG
(CHEMBL3138693)
Show SMILES [H][C@]12CC[C@@]3(C)[C@@H](OC(=O)C=C3[C@]1(C)[C@@H](C[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)OC(C)=O)c1ccoc1 |r,c:10|
Show InChI InChI=1S/C28H38O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h9,12,14-15,18-19,21-22,24,30H,7-8,10-11,13H2,1-6H3/t18-,19+,21+,22-,24+,26-,27-,28-/m1/s1
UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
930n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50442885
PNG
(CHEMBL3138693)
Show SMILES [H][C@]12CC[C@@]3(C)[C@@H](OC(=O)C=C3[C@]1(C)[C@@H](C[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)OC(C)=O)c1ccoc1 |r,c:10|
Show InChI InChI=1S/C28H38O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h9,12,14-15,18-19,21-22,24,30H,7-8,10-11,13H2,1-6H3/t18-,19+,21+,22-,24+,26-,27-,28-/m1/s1
UniProtKB/SwissProt

antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
2.39E+3n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50442885
PNG
(CHEMBL3138693)
Show SMILES [H][C@]12CC[C@@]3(C)[C@@H](OC(=O)C=C3[C@]1(C)[C@@H](C[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)OC(C)=O)c1ccoc1 |r,c:10|
Show InChI InChI=1S/C28H38O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h9,12,14-15,18-19,21-22,24,30H,7-8,10-11,13H2,1-6H3/t18-,19+,21+,22-,24+,26-,27-,28-/m1/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.39E+3n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair