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Compile Data Set for Download or QSAR

Found 343 hits with Last Name = 'korlipara' and Initial = 'v'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50034407
PNG
(1N-{3-[22-cyclopropylmethyl-2,16-dihydroxy-14-oxa-...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)c1c(C[C@@]35O)c2ccccc2n1Cc1cccc(NC(=O)CBr)c1 |TLB:23:22:18.4.5:7.13.12,THB:8:7:22:18.4.5,17:18:22:7.13.12|
Show InChI InChI=1S/C35H34BrN3O4/c36-17-29(41)37-23-5-3-4-21(14-23)19-39-26-7-2-1-6-24(26)25-16-35(42)28-15-22-10-11-27(40)32-30(22)34(35,33(43-32)31(25)39)12-13-38(28)18-20-8-9-20/h1-7,10-11,14,20,28,33,40,42H,8-9,12-13,15-19H2,(H,37,41)/t28?,33-,34?,35+/m0/s1
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 0.0190n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding affinity against delta1 opioid receptor using [3H]-DPDPE as a radioligand in the guinea pig brain membranes.

J Med Chem 38: 1337-43 (1995)


BindingDB Entry DOI: 10.7270/Q2416W3K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50034407
PNG
(1N-{3-[22-cyclopropylmethyl-2,16-dihydroxy-14-oxa-...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)c1c(C[C@@]35O)c2ccccc2n1Cc1cccc(NC(=O)CBr)c1 |TLB:23:22:18.4.5:7.13.12,THB:8:7:22:18.4.5,17:18:22:7.13.12|
Show InChI InChI=1S/C35H34BrN3O4/c36-17-29(41)37-23-5-3-4-21(14-23)19-39-26-7-2-1-6-24(26)25-16-35(42)28-15-22-10-11-27(40)32-30(22)34(35,33(43-32)31(25)39)12-13-38(28)18-20-8-9-20/h1-7,10-11,14,20,28,33,40,42H,8-9,12-13,15-19H2,(H,37,41)/t28?,33-,34?,35+/m0/s1
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 0.0380n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding affinity against delta2 opioid receptor using [3H]-DSLET as a radioligand in the guinea pig brain membranes.

J Med Chem 38: 1337-43 (1995)


BindingDB Entry DOI: 10.7270/Q2416W3K
More data for this
Ligand-Target Pair
Substance-K receptor


(Bos taurus)		BDBM50071484
PNG
(CHEMBL308148 | N-[(R)-4-(4-Acetylamino-4-phenyl-pi...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)(NC(C)=O)c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
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 0.5n/an/an/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Binding affinity against bovine Tachykinin receptor 2

Bioorg Med Chem Lett 14: 4779-82 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.053
BindingDB Entry DOI: 10.7270/Q2VH5PKB
More data for this
Ligand-Target Pair
Substance-K receptor


(Bos taurus)		BDBM50129513
PNG
(CHEMBL71397 | N-[2-(3,4-Dichloro-phenyl)-4-(4-hydr...)
Show SMILES CN(CC(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C29H32Cl2N2O2/c1-32(28(34)22-8-4-2-5-9-22)21-24(23-12-13-26(30)27(31)20-23)14-17-33-18-15-29(35,16-19-33)25-10-6-3-7-11-25/h2-13,20,24,35H,14-19,21H2,1H3
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 1n/an/an/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Binding affinity against bovine Tachykinin receptor 2

Bioorg Med Chem Lett 14: 4779-82 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.053
BindingDB Entry DOI: 10.7270/Q2VH5PKB
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50034405
PNG
(22-cyclopropylmethyl-11-(2-isothiocyanatobenzyl)-1...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)c1c(C[C@@]35O)c2ccccc2n1Cc1ccccc1N=C=S |TLB:23:22:18.4.5:7.13.12,THB:8:7:22:18.4.5,17:18:22:7.13.12|
Show InChI InChI=1S/C34H31N3O3S/c38-27-12-11-21-15-28-34(39)16-24-23-6-2-4-8-26(23)37(18-22-5-1-3-7-25(22)35-19-41)30(24)32-33(34,29(21)31(27)40-32)13-14-36(28)17-20-9-10-20/h1-8,11-12,20,28,32,38-39H,9-10,13-18H2/t28?,32-,33?,34+/m0/s1
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 2n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding affinity against delta1 opioid receptor using [3H]-DPDPE as a radioligand in the guinea pig brain membranes.

J Med Chem 38: 1337-43 (1995)


BindingDB Entry DOI: 10.7270/Q2416W3K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50034405
PNG
(22-cyclopropylmethyl-11-(2-isothiocyanatobenzyl)-1...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)c1c(C[C@@]35O)c2ccccc2n1Cc1ccccc1N=C=S |TLB:23:22:18.4.5:7.13.12,THB:8:7:22:18.4.5,17:18:22:7.13.12|
Show InChI InChI=1S/C34H31N3O3S/c38-27-12-11-21-15-28-34(39)16-24-23-6-2-4-8-26(23)37(18-22-5-1-3-7-25(22)35-19-41)30(24)32-33(34,29(21)31(27)40-32)13-14-36(28)17-20-9-10-20/h1-8,11-12,20,28,32,38-39H,9-10,13-18H2/t28?,32-,33?,34+/m0/s1
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 3.60n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding affinity against delta2 opioid receptor using [3H]-DSLET as a radioligand in the guinea pig brain membranes.

J Med Chem 38: 1337-43 (1995)


BindingDB Entry DOI: 10.7270/Q2416W3K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50034408
PNG
(22-cyclopropylmethyl-11-(3-isothiocyanatobenzyl)-1...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)c1c(C[C@@]35O)c2ccccc2n1Cc1cccc(c1)N=C=S |TLB:23:22:18.4.5:7.13.12,THB:8:7:22:18.4.5,17:18:22:7.13.12|
Show InChI InChI=1S/C34H31N3O3S/c38-27-11-10-22-15-28-34(39)16-25-24-6-1-2-7-26(24)37(18-21-4-3-5-23(14-21)35-19-41)30(25)32-33(34,29(22)31(27)40-32)12-13-36(28)17-20-8-9-20/h1-7,10-11,14,20,28,32,38-39H,8-9,12-13,15-18H2/t28?,32-,33?,34+/m0/s1
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 4.20n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding affinity against delta1 opioid receptor using [3H]-DPDPE as a radioligand in the guinea pig brain membranes.

J Med Chem 38: 1337-43 (1995)


BindingDB Entry DOI: 10.7270/Q2416W3K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50034406
PNG
(22-cyclopropylmethyl-11-(4-isothiocyanatobenzyl)-1...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)c1c(C[C@@]35O)c2ccccc2n1Cc1ccc(cc1)N=C=S |TLB:23:22:18.4.5:7.13.12,THB:8:7:22:18.4.5,17:18:22:7.13.12|
Show InChI InChI=1S/C34H31N3O3S/c38-27-12-9-22-15-28-34(39)16-25-24-3-1-2-4-26(24)37(18-21-7-10-23(11-8-21)35-19-41)30(25)32-33(34,29(22)31(27)40-32)13-14-36(28)17-20-5-6-20/h1-4,7-12,20,28,32,38-39H,5-6,13-18H2/t28?,32-,33?,34+/m0/s1
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 5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding affinity against delta2 opioid receptor using [3H]-DSLET as a radioligand in the guinea pig brain membranes.

J Med Chem 38: 1337-43 (1995)


BindingDB Entry DOI: 10.7270/Q2416W3K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50034406
PNG
(22-cyclopropylmethyl-11-(4-isothiocyanatobenzyl)-1...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)c1c(C[C@@]35O)c2ccccc2n1Cc1ccc(cc1)N=C=S |TLB:23:22:18.4.5:7.13.12,THB:8:7:22:18.4.5,17:18:22:7.13.12|
Show InChI InChI=1S/C34H31N3O3S/c38-27-12-9-22-15-28-34(39)16-25-24-3-1-2-4-26(24)37(18-21-7-10-23(11-8-21)35-19-41)30(25)32-33(34,29(22)31(27)40-32)13-14-36(28)17-20-5-6-20/h1-4,7-12,20,28,32,38-39H,5-6,13-18H2/t28?,32-,33?,34+/m0/s1
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 5.30n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding affinity against delta1 opioid receptor using [3H]-DPDPE as a radioligand in the guinea pig brain membranes.

J Med Chem 38: 1337-43 (1995)


BindingDB Entry DOI: 10.7270/Q2416W3K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50034408
PNG
(22-cyclopropylmethyl-11-(3-isothiocyanatobenzyl)-1...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)c1c(C[C@@]35O)c2ccccc2n1Cc1cccc(c1)N=C=S |TLB:23:22:18.4.5:7.13.12,THB:8:7:22:18.4.5,17:18:22:7.13.12|
Show InChI InChI=1S/C34H31N3O3S/c38-27-11-10-22-15-28-34(39)16-25-24-6-1-2-7-26(24)37(18-21-4-3-5-23(14-21)35-19-41)30(25)32-33(34,29(22)31(27)40-32)12-13-36(28)17-20-8-9-20/h1-7,10-11,14,20,28,32,38-39H,8-9,12-13,15-18H2/t28?,32-,33?,34+/m0/s1
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 7n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding affinity against delta2 opioid receptor using [3H]-DSLET as a radioligand in the guinea pig brain membranes.

J Med Chem 38: 1337-43 (1995)


BindingDB Entry DOI: 10.7270/Q2416W3K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50034407
PNG
(1N-{3-[22-cyclopropylmethyl-2,16-dihydroxy-14-oxa-...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)c1c(C[C@@]35O)c2ccccc2n1Cc1cccc(NC(=O)CBr)c1 |TLB:23:22:18.4.5:7.13.12,THB:8:7:22:18.4.5,17:18:22:7.13.12|
Show InChI InChI=1S/C35H34BrN3O4/c36-17-29(41)37-23-5-3-4-21(14-23)19-39-26-7-2-1-6-24(26)25-16-35(42)28-15-22-10-11-27(40)32-30(22)34(35,33(43-32)31(25)39)12-13-38(28)18-20-8-9-20/h1-7,10-11,14,20,28,33,40,42H,8-9,12-13,15-19H2,(H,37,41)/t28?,33-,34?,35+/m0/s1
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 8.80n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding affinity against Opioid receptor kappa 1 using [3H]-U-69,593 as a radioligand in the guinea pig brain membranes.

J Med Chem 38: 1337-43 (1995)


BindingDB Entry DOI: 10.7270/Q2416W3K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50034407
PNG
(1N-{3-[22-cyclopropylmethyl-2,16-dihydroxy-14-oxa-...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)c1c(C[C@@]35O)c2ccccc2n1Cc1cccc(NC(=O)CBr)c1 |TLB:23:22:18.4.5:7.13.12,THB:8:7:22:18.4.5,17:18:22:7.13.12|
Show InChI InChI=1S/C35H34BrN3O4/c36-17-29(41)37-23-5-3-4-21(14-23)19-39-26-7-2-1-6-24(26)25-16-35(42)28-15-22-10-11-27(40)32-30(22)34(35,33(43-32)31(25)39)12-13-38(28)18-20-8-9-20/h1-7,10-11,14,20,28,33,40,42H,8-9,12-13,15-19H2,(H,37,41)/t28?,33-,34?,35+/m0/s1
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 15n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding affinity against mu opioid receptor using [3H]-DAMGO as a radioligand in the guinea pig brain membranes.

J Med Chem 38: 1337-43 (1995)


BindingDB Entry DOI: 10.7270/Q2416W3K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50034408
PNG
(22-cyclopropylmethyl-11-(3-isothiocyanatobenzyl)-1...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)c1c(C[C@@]35O)c2ccccc2n1Cc1cccc(c1)N=C=S |TLB:23:22:18.4.5:7.13.12,THB:8:7:22:18.4.5,17:18:22:7.13.12|
Show InChI InChI=1S/C34H31N3O3S/c38-27-11-10-22-15-28-34(39)16-25-24-6-1-2-7-26(24)37(18-21-4-3-5-23(14-21)35-19-41)30(25)32-33(34,29(22)31(27)40-32)12-13-36(28)17-20-8-9-20/h1-7,10-11,14,20,28,32,38-39H,8-9,12-13,15-18H2/t28?,32-,33?,34+/m0/s1
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 66n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding affinity against mu opioid receptor using [3H]-DAMGO as a radioligand in the guinea pig brain membranes.

J Med Chem 38: 1337-43 (1995)


BindingDB Entry DOI: 10.7270/Q2416W3K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50034408
PNG
(22-cyclopropylmethyl-11-(3-isothiocyanatobenzyl)-1...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)c1c(C[C@@]35O)c2ccccc2n1Cc1cccc(c1)N=C=S |TLB:23:22:18.4.5:7.13.12,THB:8:7:22:18.4.5,17:18:22:7.13.12|
Show InChI InChI=1S/C34H31N3O3S/c38-27-11-10-22-15-28-34(39)16-25-24-6-1-2-7-26(24)37(18-21-4-3-5-23(14-21)35-19-41)30(25)32-33(34,29(22)31(27)40-32)12-13-36(28)17-20-8-9-20/h1-7,10-11,14,20,28,32,38-39H,8-9,12-13,15-18H2/t28?,32-,33?,34+/m0/s1
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 104n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding affinity against Opioid receptor kappa 1 using [3H]-U-69,593 as a radioligand in the guinea pig brain membranes.

J Med Chem 38: 1337-43 (1995)


BindingDB Entry DOI: 10.7270/Q2416W3K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50034405
PNG
(22-cyclopropylmethyl-11-(2-isothiocyanatobenzyl)-1...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)c1c(C[C@@]35O)c2ccccc2n1Cc1ccccc1N=C=S |TLB:23:22:18.4.5:7.13.12,THB:8:7:22:18.4.5,17:18:22:7.13.12|
Show InChI InChI=1S/C34H31N3O3S/c38-27-12-11-21-15-28-34(39)16-24-23-6-2-4-8-26(23)37(18-22-5-1-3-7-25(22)35-19-41)30(24)32-33(34,29(21)31(27)40-32)13-14-36(28)17-20-9-10-20/h1-8,11-12,20,28,32,38-39H,9-10,13-18H2/t28?,32-,33?,34+/m0/s1
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 151n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding affinity against mu opioid receptor using [3H]-DAMGO as a radioligand in the guinea pig brain membranes.

J Med Chem 38: 1337-43 (1995)


BindingDB Entry DOI: 10.7270/Q2416W3K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50034406
PNG
(22-cyclopropylmethyl-11-(4-isothiocyanatobenzyl)-1...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)c1c(C[C@@]35O)c2ccccc2n1Cc1ccc(cc1)N=C=S |TLB:23:22:18.4.5:7.13.12,THB:8:7:22:18.4.5,17:18:22:7.13.12|
Show InChI InChI=1S/C34H31N3O3S/c38-27-12-9-22-15-28-34(39)16-25-24-3-1-2-4-26(24)37(18-21-7-10-23(11-8-21)35-19-41)30(25)32-33(34,29(22)31(27)40-32)13-14-36(28)17-20-5-6-20/h1-4,7-12,20,28,32,38-39H,5-6,13-18H2/t28?,32-,33?,34+/m0/s1
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 245n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding affinity against Opioid receptor kappa 1 using [3H]-U-69,593 as a radioligand in the guinea pig brain membranes.

J Med Chem 38: 1337-43 (1995)


BindingDB Entry DOI: 10.7270/Q2416W3K
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50034406
PNG
(22-cyclopropylmethyl-11-(4-isothiocyanatobenzyl)-1...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)c1c(C[C@@]35O)c2ccccc2n1Cc1ccc(cc1)N=C=S |TLB:23:22:18.4.5:7.13.12,THB:8:7:22:18.4.5,17:18:22:7.13.12|
Show InChI InChI=1S/C34H31N3O3S/c38-27-12-9-22-15-28-34(39)16-25-24-3-1-2-4-26(24)37(18-21-7-10-23(11-8-21)35-19-41)30(25)32-33(34,29(22)31(27)40-32)13-14-36(28)17-20-5-6-20/h1-4,7-12,20,28,32,38-39H,5-6,13-18H2/t28?,32-,33?,34+/m0/s1
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 289n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding affinity against mu opioid receptor using [3H]-DAMGO as a radioligand in the guinea pig brain membranes.

J Med Chem 38: 1337-43 (1995)


BindingDB Entry DOI: 10.7270/Q2416W3K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50034405
PNG
(22-cyclopropylmethyl-11-(2-isothiocyanatobenzyl)-1...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)c1c(C[C@@]35O)c2ccccc2n1Cc1ccccc1N=C=S |TLB:23:22:18.4.5:7.13.12,THB:8:7:22:18.4.5,17:18:22:7.13.12|
Show InChI InChI=1S/C34H31N3O3S/c38-27-12-11-21-15-28-34(39)16-24-23-6-2-4-8-26(23)37(18-22-5-1-3-7-25(22)35-19-41)30(24)32-33(34,29(21)31(27)40-32)13-14-36(28)17-20-9-10-20/h1-8,11-12,20,28,32,38-39H,9-10,13-18H2/t28?,32-,33?,34+/m0/s1
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 615n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for binding affinity against Opioid receptor kappa 1 using [3H]-U-69,593 as a radioligand in the guinea pig brain membranes.

J Med Chem 38: 1337-43 (1995)


BindingDB Entry DOI: 10.7270/Q2416W3K
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant (unknown origin)

Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of wild-type EGFR (unknown origin)

Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50249533
PNG
(CHEMBL4078537)
Show SMILES CCCOc1ccc2n(Cc3cc4OCOc4cc3CC)c(C(O)=O)c(Cc3cccc(c3)-c3nnn[nH]3)c(=O)c2c1
Show InChI InChI=1S/C31H29N5O6/c1-3-10-40-22-8-9-25-23(15-22)29(37)24(12-18-6-5-7-20(11-18)30-32-34-35-33-30)28(31(38)39)36(25)16-21-14-27-26(41-17-42-27)13-19(21)4-2/h5-9,11,13-15H,3-4,10,12,16-17H2,1-2H3,(H,38,39)(H,32,33,34,35)
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n/an/a 0.800n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50249565
PNG
(CHEMBL4075238)
Show SMILES [Na+].CCCC[C@@H](NC(=O)[C@@H](Cc1cc2ccccc2n1C(=O)OC)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C([O-])=O |r|
Show InChI InChI=1S/C34H51N5O7.Na/c1-8-9-16-25(31(42)43)35-29(40)26(19-24-18-23-15-10-11-17-28(23)39(24)33(45)46-7)36-30(41)27(20-34(4,5)6)37-32(44)38-21(2)13-12-14-22(38)3;/h10-11,15,17-18,21-22,25-27H,8-9,12-14,16,19-20H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43);/q;+1/p-1/t21-,22+,25-,26-,27+;/m1./s1
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n/an/a 1.20n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETB receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50249532
PNG
(CHEMBL4061110)
Show SMILES CCCCOc1ccc2n(Cc3cc4OCOc4cc3CC)c(C(O)=O)c(Cc3cccc(c3)-c3nnn[nH]3)c(=O)c2c1
Show InChI InChI=1S/C32H31N5O6/c1-3-5-11-41-23-9-10-26-24(16-23)30(38)25(13-19-7-6-8-21(12-19)31-33-35-36-34-31)29(32(39)40)37(26)17-22-15-28-27(42-18-43-28)14-20(22)4-2/h6-10,12,14-16H,3-5,11,13,17-18H2,1-2H3,(H,39,40)(H,33,34,35,36)
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n/an/a 1.20n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50329843
PNG
(6-Butoxy-3-(3-carboxybenzyl)-1-[(6-ethylbenzo[d][1...)
Show SMILES CCCCOc1ccc2n(Cc3cc4OCOc4cc3CC)c(C(O)=O)c(Cc3cccc(c3)C(O)=O)c(=O)c2c1
Show InChI InChI=1S/C32H31NO8/c1-3-5-11-39-23-9-10-26-24(16-23)30(34)25(13-19-7-6-8-21(12-19)31(35)36)29(32(37)38)33(26)17-22-15-28-27(40-18-41-28)14-20(22)4-2/h6-10,12,14-16H,3-5,11,13,17-18H2,1-2H3,(H,35,36)(H,37,38)
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n/an/a 1.90n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 2n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)

Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50329839
PNG
(3-(3-Carboxybenzyl)-1-[(6-ethylbenzo[d][1,3]dioxol...)
Show SMILES CCCOc1ccc2n(Cc3cc4OCOc4cc3CC)c(C(O)=O)c(Cc3cccc(c3)C(O)=O)c(=O)c2c1
Show InChI InChI=1S/C31H29NO8/c1-3-10-38-22-8-9-25-23(15-22)29(33)24(12-18-6-5-7-20(11-18)30(34)35)28(31(36)37)32(25)16-21-14-27-26(39-17-40-27)13-19(21)4-2/h5-9,11,13-15H,3-4,10,12,16-17H2,1-2H3,(H,34,35)(H,36,37)
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n/an/a 4n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50329839
PNG
(3-(3-Carboxybenzyl)-1-[(6-ethylbenzo[d][1,3]dioxol...)
Show SMILES CCCOc1ccc2n(Cc3cc4OCOc4cc3CC)c(C(O)=O)c(Cc3cccc(c3)C(O)=O)c(=O)c2c1
Show InChI InChI=1S/C31H29NO8/c1-3-10-38-22-8-9-25-23(15-22)29(33)24(12-18-6-5-7-20(11-18)30(34)35)28(31(36)37)32(25)16-21-14-27-26(39-17-40-27)13-19(21)4-2/h5-9,11,13-15H,3-4,10,12,16-17H2,1-2H3,(H,34,35)(H,36,37)
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n/an/a 4.20n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50356877
PNG
(CHEMBL1614710)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)c2sccc2NCc2ccnc3ccccc23)cc1
Show InChI InChI=1S/C22H16F3N3O2S/c23-22(24,25)30-16-7-5-15(6-8-16)28-21(29)20-19(10-12-31-20)27-13-14-9-11-26-18-4-2-1-3-17(14)18/h1-12,27H,13H2,(H,28,29)
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n/an/a 5n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of KDR

Bioorg Med Chem Lett 21: 6495-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.070
BindingDB Entry DOI: 10.7270/Q2445MW7
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50249531
PNG
(CHEMBL4081426)
Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)-c2nnn[nH]2)c(=O)c2cc(OCC(C)C)ccc12
Show InChI InChI=1S/C32H31N5O6/c1-4-20-12-27-28(43-17-42-27)13-22(20)15-37-26-9-8-23(41-16-18(2)3)14-24(26)30(38)25(29(37)32(39)40)11-19-6-5-7-21(10-19)31-33-35-36-34-31/h5-10,12-14,18H,4,11,15-17H2,1-3H3,(H,39,40)(H,33,34,35,36)
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n/an/a 6.20n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50329838
PNG
(3-(3-Carboxybenzyl)-6-ethoxy-1-[(6-ethylbenzo[d][1...)
Show SMILES CCOc1ccc2n(Cc3cc4OCOc4cc3CC)c(C(O)=O)c(Cc3cccc(c3)C(O)=O)c(=O)c2c1
Show InChI InChI=1S/C30H27NO8/c1-3-18-12-25-26(39-16-38-25)13-20(18)15-31-24-9-8-21(37-4-2)14-22(24)28(32)23(27(31)30(35)36)11-17-6-5-7-19(10-17)29(33)34/h5-10,12-14H,3-4,11,15-16H2,1-2H3,(H,33,34)(H,35,36)
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n/an/a 6.60n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50249530
PNG
(CHEMBL4088349)
Show SMILES CCOc1ccc2n(Cc3cc4OCOc4cc3CC)c(C(O)=O)c(Cc3cccc(c3)-c3nnn[nH]3)c(=O)c2c1
Show InChI InChI=1S/C30H27N5O6/c1-3-18-12-25-26(41-16-40-25)13-20(18)15-35-24-9-8-21(39-4-2)14-22(24)28(36)23(27(35)30(37)38)11-17-6-5-7-19(10-17)29-31-33-34-32-29/h5-10,12-14H,3-4,11,15-16H2,1-2H3,(H,37,38)(H,31,32,33,34)
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n/an/a 7.10n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50249564
PNG
(CHEMBL4095638)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC2=O)C(C)C |r|
Show InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22-,23+,24-,26+/m0/s1
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n/an/a 7.30n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50329844
PNG
(3-(3-Carboxybenzyl)-1-[(6-ethylbenzo[d][1,3]dioxol...)
Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)C(O)=O)c(=O)c2cc(OCC(C)C)ccc12
Show InChI InChI=1S/C32H31NO8/c1-4-20-12-27-28(41-17-40-27)13-22(20)15-33-26-9-8-23(39-16-18(2)3)14-24(26)30(34)25(29(33)32(37)38)11-19-6-5-7-21(10-19)31(35)36/h5-10,12-14,18H,4,11,15-17H2,1-3H3,(H,35,36)(H,37,38)
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n/an/a 9.90n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R/T790M mutant (unknown origin)

Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50029668
PNG
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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n/an/a 11n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R/T790M mutant (unknown origin)

Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 12n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay

Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50029668
PNG
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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n/an/a 13n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR exon 19 deletion mutant (unknown origin)

Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50249529
PNG
(CHEMBL4067475)
Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)-c2nnn[nH]2)c(=O)c2cc(OCOC)ccc12
Show InChI InChI=1S/C30H27N5O7/c1-3-18-11-25-26(42-16-41-25)12-20(18)14-35-24-8-7-21(40-15-39-2)13-22(24)28(36)23(27(35)30(37)38)10-17-5-4-6-19(9-17)29-31-33-34-32-29/h4-9,11-13H,3,10,14-16H2,1-2H3,(H,37,38)(H,31,32,33,34)
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n/an/a 17n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50329842
PNG
(3-(3-Carboxybenzyl)-1-[(6-ethylbenzo[d][1,3]dioxol...)
Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)C(O)=O)c(=O)c2cc(OCOC)ccc12
Show InChI InChI=1S/C30H27NO9/c1-3-18-11-25-26(40-16-39-25)12-20(18)14-31-24-8-7-21(38-15-37-2)13-22(24)28(32)23(27(31)30(35)36)10-17-5-4-6-19(9-17)29(33)34/h4-9,11-13H,3,10,14-16H2,1-2H3,(H,33,34)(H,35,36)
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n/an/a 24n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50249521
PNG
(CHEMBL4096346)
Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)-c2nnn[nH]2)c(=O)c2cc(O)ccc12
Show InChI InChI=1S/C28H23N5O6/c1-2-16-10-23-24(39-14-38-23)11-18(16)13-33-22-7-6-19(34)12-20(22)26(35)21(25(33)28(36)37)9-15-4-3-5-17(8-15)27-29-31-32-30-27/h3-8,10-12,34H,2,9,13-14H2,1H3,(H,36,37)(H,29,30,31,32)
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n/an/a 29n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))		BDBM50356877
PNG
(CHEMBL1614710)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)c2sccc2NCc2ccnc3ccccc23)cc1
Show InChI InChI=1S/C22H16F3N3O2S/c23-22(24,25)30-16-7-5-15(6-8-16)28-21(29)20-19(10-12-31-20)27-13-14-9-11-26-18-4-2-1-3-17(14)18/h1-12,27H,13H2,(H,28,29)
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n/an/a 29n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of c-Kit

Bioorg Med Chem Lett 21: 6495-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.070
BindingDB Entry DOI: 10.7270/Q2445MW7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 33n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)

Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50329837
PNG
(3-(3-Carboxybenzyl)-1-[(6-ethylbenzo[d][1,3]dioxol...)
Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)C(O)=O)c(=O)c2cc(O)ccc12
Show InChI InChI=1S/C28H23NO8/c1-2-16-10-23-24(37-14-36-23)11-18(16)13-29-22-7-6-19(30)12-20(22)26(31)21(25(29)28(34)35)9-15-4-3-5-17(8-15)27(32)33/h3-8,10-12,30H,2,9,13-14H2,1H3,(H,32,33)(H,34,35)
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n/an/a 37n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50329841
PNG
(6-(Allyloxy)-3-(3-carboxybenzyl)-1-[(6-ethylbenzo[...)
Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)C(O)=O)c(=O)c2cc(OCC=C)ccc12
Show InChI InChI=1S/C31H27NO8/c1-3-10-38-22-8-9-25-23(15-22)29(33)24(12-18-6-5-7-20(11-18)30(34)35)28(31(36)37)32(25)16-21-14-27-26(39-17-40-27)13-19(21)4-2/h3,5-9,11,13-15H,1,4,10,12,16-17H2,2H3,(H,34,35)(H,36,37)
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n/an/a 38n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50249563
PNG
(CHEMBL4100579)
Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)-c2nnn[nH]2)c(=O)c2cc(OCC=C)ccc12
Show InChI InChI=1S/C31H27N5O6/c1-3-10-40-22-8-9-25-23(15-22)29(37)24(12-18-6-5-7-20(11-18)30-32-34-35-33-30)28(31(38)39)36(25)16-21-14-27-26(41-17-42-27)13-19(21)4-2/h3,5-9,11,13-15H,1,4,10,12,16-17H2,2H3,(H,38,39)(H,32,33,34,35)
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n/an/a 48n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50249537
PNG
(CHEMBL4071505)
Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)-c2nnn[nH]2)c(=O)c2cc(OCC3CC3)ccc12
Show InChI InChI=1S/C32H29N5O6/c1-2-20-12-27-28(43-17-42-27)13-22(20)15-37-26-9-8-23(41-16-18-6-7-18)14-24(26)30(38)25(29(37)32(39)40)11-19-4-3-5-21(10-19)31-33-35-36-34-31/h3-5,8-10,12-14,18H,2,6-7,11,15-17H2,1H3,(H,39,40)(H,33,34,35,36)
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n/an/a 78n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50451288
PNG
(CHEMBL4212450)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)CO)n1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27ClN6O4/c1-30-9-11-31(12-10-30)16-7-8-19(21(13-16)34-2)28-24-26-14-17(25)23(29-24)35-20-6-4-3-5-18(20)27-22(33)15-32/h3-8,13-14,32H,9-12,15H2,1-2H3,(H,27,33)(H,26,28,29)
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n/an/a 100n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT as...

Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50383274
PNG
(CHEMBL1229592 | US10167264, WZ4002 | US9670213, WZ...)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
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n/an/a 110n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay

Bioorg Med Chem Lett 27: 4832-4837 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.048
BindingDB Entry DOI: 10.7270/Q22Z183X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50329846
PNG
(3-(3-Carboxybenzyl)-6-(cyclopropylmethoxy)-1-[(6-e...)
Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)C(O)=O)c(=O)c2cc(OCC3CC3)ccc12
Show InChI InChI=1S/C32H29NO8/c1-2-20-12-27-28(41-17-40-27)13-22(20)15-33-26-9-8-23(39-16-18-6-7-18)14-24(26)30(34)25(29(33)32(37)38)11-19-4-3-5-21(10-19)31(35)36/h3-5,8-10,12-14,18H,2,6-7,11,15-17H2,1H3,(H,35,36)(H,37,38)
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n/an/a 121n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay

Bioorg Med Chem Lett 27: 2281-2285 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.049
BindingDB Entry DOI: 10.7270/Q2Q52S21
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50261744
PNG
(CHEMBL4096318)
Show SMILES CCCc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1cccc(OC)c1
Show InChI InChI=1S/C24H23N5O2/c1-3-7-17-12-14-18(15-13-17)24(30)25-22-11-5-4-10-21(22)23-26-28-29(27-23)19-8-6-9-20(16-19)31-2/h4-6,8-16H,3,7H2,1-2H3,(H,25,30)
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n/an/a 131n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences, St. John's University, Queens, NY 11439, United States.

Curated by ChEMBL


Assay Description
Inhibition concentration against human adenosine kinase

Bioorg Med Chem Lett 27: 4698-4704 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.009
BindingDB Entry DOI: 10.7270/Q25H7JQ1
More data for this
Ligand-Target Pair
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