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BDBM50442898 CHEMBL3138689

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](CC[C@@]21C)OC(C)=O)OC(C)=O)c1ccoc1

InChI Key: InChIKey=HNFPPWVGLWDXQQ-ADHIUIKRSA-N

Data: 2 KI  2 IC50

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 = 50442898   
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))
BDBM50442898
PNG
(CHEMBL3138689)
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](CC[C@@]21C)OC(C)=O)OC(C)=O)c1ccoc1 |r,c:10|
Show InChI InChI=1S/C30H40O7/c1-17(31)35-23-9-12-28(5)20-8-11-29(6)22(15-25(33)37-26(29)19-10-13-34-16-19)30(20,7)24(36-18(2)32)14-21(28)27(23,3)4/h10,13,15-16,20-21,23-24,26H,8-9,11-12,14H2,1-7H3/t20-,21+,23+,24+,26+,28-,29-,30-/m0/s1
UniProtKB/SwissProt
UniProtKB/TrEMBL

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PC sid
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Article
PubMed
440n/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))
BDBM50442898
PNG
(CHEMBL3138689)
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](CC[C@@]21C)OC(C)=O)OC(C)=O)c1ccoc1 |r,c:10|
Show InChI InChI=1S/C30H40O7/c1-17(31)35-23-9-12-28(5)20-8-11-29(6)22(15-25(33)37-26(29)19-10-13-34-16-19)30(20,7)24(36-18(2)32)14-21(28)27(23,3)4/h10,13,15-16,20-21,23-24,26H,8-9,11-12,14H2,1-7H3/t20-,21+,23+,24+,26+,28-,29-,30-/m0/s1
UniProtKB/SwissProt

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PubMed
1.08E+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 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50442898
PNG
(CHEMBL3138689)
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](CC[C@@]21C)OC(C)=O)OC(C)=O)c1ccoc1 |r,c:10|
Show InChI InChI=1S/C30H40O7/c1-17(31)35-23-9-12-28(5)20-8-11-29(6)22(15-25(33)37-26(29)19-10-13-34-16-19)30(20,7)24(36-18(2)32)14-21(28)27(23,3)4/h10,13,15-16,20-21,23-24,26H,8-9,11-12,14H2,1-7H3/t20-,21+,23+,24+,26+,28-,29-,30-/m0/s1
UniProtKB/SwissProt
UniProtKB/TrEMBL

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PubMed
n/an/a 813n/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
pIC50 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))
BDBM50442898
PNG
(CHEMBL3138689)
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](CC[C@@]21C)OC(C)=O)OC(C)=O)c1ccoc1 |r,c:10|
Show InChI InChI=1S/C30H40O7/c1-17(31)35-23-9-12-28(5)20-8-11-29(6)22(15-25(33)37-26(29)19-10-13-34-16-19)30(20,7)24(36-18(2)32)14-21(28)27(23,3)4/h10,13,15-16,20-21,23-24,26H,8-9,11-12,14H2,1-7H3/t20-,21+,23+,24+,26+,28-,29-,30-/m0/s1
UniProtKB/SwissProt

antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.41E+3n/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
pIC50 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