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Compile Data Set for Download or QSAR

Found 8 hits of ec50 for UniProtKB: Q9Y6L6   
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


(Homo sapiens (Human))		BDBM50542677
PNG
(CHEMBL4637446)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2ccc(OCC#C)cc2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C55H74N10O13/c1-10-27-78-39-21-19-38(20-22-39)29-43-52(72)64-46(54(75)76)34(5)48(68)61-41(17-14-26-58-55(56)57)51(71)60-40(23-18-31(2)28-32(3)44(77-9)30-37-15-12-11-13-16-37)33(4)47(67)62-42(53(73)74)24-25-45(66)65(8)36(7)50(70)59-35(6)49(69)63-43/h1,11-13,15-16,18-23,28,32-35,40-44,46H,7,14,17,24-27,29-30H2,2-6,8-9H3,(H,59,70)(H,60,71)(H,61,68)(H,62,67)(H,63,69)(H,64,72)(H,73,74)(H,75,76)(H4,56,57,58)/b23-18+,31-28+/t32-,33-,34-,35+,40-,41-,42+,43-,44-,46+/m0/s1
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n/an/an/an/a 1.10n/an/an/an/a



University of Halle-Wittenberg

Curated by ChEMBL


Assay Description
Substrate activity at OATP1B1 (unknown origin) expressed in HEK293 cells assessed as cytotoxicity incubated for 48 hrs by sulforhodamine B assay

J Nat Prod 83: 1960-1970 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00251
BindingDB Entry DOI: 10.7270/Q23R0XF4
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1


(Homo sapiens (Human))		BDBM50542678
PNG
(CHEMBL4636474)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2ccc(OCc3cn(nn3)-c3cc4ccc(O)cc4oc3=O)cc2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C64H79N13O16/c1-34(27-35(2)51(91-8)29-40-13-10-9-11-14-40)16-23-46-36(3)55(80)71-48(61(86)87)24-25-53(79)76(7)39(6)58(83)68-38(5)57(82)72-49(60(85)73-54(62(88)89)37(4)56(81)70-47(59(84)69-46)15-12-26-67-64(65)66)28-41-17-21-45(22-18-41)92-33-43-32-77(75-74-43)50-30-42-19-20-44(78)31-52(42)93-63(50)90/h9-11,13-14,16-23,27,30-32,35-38,46-49,51,54,78H,6,12,15,24-26,28-29,33H2,1-5,7-8H3,(H,68,83)(H,69,84)(H,70,81)(H,71,80)(H,72,82)(H,73,85)(H,86,87)(H,88,89)(H4,65,66,67)/b23-16+,34-27+/t35-,36-,37-,38+,46-,47-,48+,49-,51-,54+/m0/s1
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n/an/an/an/a 1.70n/an/an/an/a



University of Halle-Wittenberg

Curated by ChEMBL


Assay Description
Substrate activity at OATP1B1 (unknown origin) expressed in HEK293 cells assessed as cytotoxicity incubated for 48 hrs by sulforhodamine B assay

J Nat Prod 83: 1960-1970 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00251
BindingDB Entry DOI: 10.7270/Q23R0XF4
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1


(Homo sapiens (Human))		BDBM50542676
PNG
(CHEMBL4633668)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40-,41-,43+/m0/s1
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n/an/an/an/a 4.5n/an/an/an/a



University of Halle-Wittenberg

Curated by ChEMBL


Assay Description
Substrate activity at OATP1B1 (unknown origin) expressed in HEK293 cells assessed as cytotoxicity incubated for 48 hrs by sulforhodamine B assay

J Nat Prod 83: 1960-1970 (2020)


Article DOI: 10.1021/acs.jnatprod.0c00251
BindingDB Entry DOI: 10.7270/Q23R0XF4
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1


(Homo sapiens (Human))		BDBM50581535
PNG
(CHEMBL5091040)
Show SMILES CO[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H]3CCN2C(=O)[C@H](Cc2c[nH]c4ccc(F)cc24)NC(=O)[C@H](Cc2cccc(C\C=C\CO3)c2)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc2cccc(CSCCNC(=O)[C@]3(C)CCCN3C(=O)[C@H](Cc3ccc(OC)cc3)NC1=O)c2 |r,t:41|
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n/an/an/an/a 130n/an/an/an/a


TBA

Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells assessed as reduction in OATP 1B1-mediated [3H]-pitavastatin uptake preincubated for...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01599
BindingDB Entry DOI: 10.7270/Q2TM7G0Q
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1


(Homo sapiens (Human))		BDBM50581544
PNG
(CHEMBL5086475)
Show SMILES COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(Cc6cn(nn6)-c6cc(CSCCNC(=O)[C@]7(C)CCCN7C2=O)cc(CSCCC(=O)N[C@@H](CN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cccc(C\C=C\CO4)c2)C(=O)N3)c6)c2ccc(F)cc52)[C@@H](C)O)cc1 |r,t:83|
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n/an/an/an/a 600n/an/an/an/a


TBA

Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells assessed as reduction in OATP 1B1-mediated [3H]-pitavastatin uptake preincubated for...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01599
BindingDB Entry DOI: 10.7270/Q2TM7G0Q
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1


(Homo sapiens (Human))		BDBM50581547
PNG
(CHEMBL5081349)
Show SMILES COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(Cc6cn(nn6)-c6cc(CSCCNC(=O)[C@]7(C)CCCN7C2=O)cc(CSCCC(=O)N[C@@H](C)C(=O)N[C@H](CNC(=O)CCOCCOCC[N+](C)(C)C)C(=O)N[C@@H](Cc2cccc(C\C=C\CO4)c2)C(=O)N3)c6)c2ccc(F)cc52)[C@@H](C)O)cc1 |r,t:97|
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n/an/an/an/a 2.50E+3n/an/an/an/a


TBA

Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells assessed as reduction in OATP 1B1-mediated [3H]-pitavastatin uptake preincubated for...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01599
BindingDB Entry DOI: 10.7270/Q2TM7G0Q
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1


(Homo sapiens (Human))		BDBM50581545
PNG
(CHEMBL5084902)
Show SMILES COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(Cc6cn(nn6)-c6cc(CSCCNC(=O)[C@]7(C)CCCN7C2=O)cc(CSCCC(=O)N[C@@H](CNC(=O)CCOCCOCCN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cccc(C\C=C\CO4)c2)C(=O)N3)c6)c2ccc(F)cc52)[C@@H](C)O)cc1 |r,t:94|
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n/an/an/an/a 6.00E+3n/an/an/an/a


TBA

Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells assessed as reduction in OATP 1B1-mediated [3H]-pitavastatin uptake preincubated for...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01599
BindingDB Entry DOI: 10.7270/Q2TM7G0Q
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1


(Homo sapiens (Human))		BDBM50581546
PNG
(CHEMBL5084416)
Show SMILES COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(Cc6cn(nn6)-c6cc(CSCCNC(=O)[C@]7(C)CCCN7C2=O)cc(CSCCC(=O)N[C@@H](CNC(=O)CCOCCOCC[N+](C)(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cccc(C\C=C\CO4)c2)C(=O)N3)c6)c2ccc(F)cc52)[C@@H](C)O)cc1 |r,t:97|
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MCE
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n/an/an/an/a>2.20E+4n/an/an/an/a


TBA

Assay Description
Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells assessed as reduction in OATP 1B1-mediated [3H]-pitavastatin uptake preincubated for...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01599
BindingDB Entry DOI: 10.7270/Q2TM7G0Q
More data for this
Ligand-Target Pair