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Compile Data Set for Download or QSAR

Found 392 hits with Last Name = 'kester' and Initial = 'j'   
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
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50051007
PNG
((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbam...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1
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 0.0340n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50050976
PNG
(4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...)
Show SMILES CCCCN(CCCC)C(=O)CN1CC(C(C1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)
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 0.0690n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50050964
PNG
(4-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCCc1cc(ccc1OC(C(=O)NS(=O)(=O)c1ccc(cc1)C(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C28H29NO8S/c1-4-5-19-14-21(28(31)32)9-12-23(19)37-26(20-8-13-24-25(15-20)36-16-35-24)27(30)29-38(33,34)22-10-6-18(7-11-22)17(2)3/h6-15,17,26H,4-5,16H2,1-3H3,(H,29,30)(H,31,32)
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 0.130n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50034267
PNG
(3-(benzo[d][1,3]dioxol-5-yl)-5-hydroxy-5-(4-methox...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3
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 0.170n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50041617
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1
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 0.430n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50050964
PNG
(4-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCCc1cc(ccc1OC(C(=O)NS(=O)(=O)c1ccc(cc1)C(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C28H29NO8S/c1-4-5-19-14-21(28(31)32)9-12-23(19)37-26(20-8-13-24-25(15-20)36-16-35-24)27(30)29-38(33,34)22-10-6-18(7-11-22)17(2)3/h6-15,17,26H,4-5,16H2,1-3H3,(H,29,30)(H,31,32)
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 5.40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin B receptor in chinese hamster ovary cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50051012
PNG
(4-tert-Butyl-N-[6-(3-hydroxy-propyl)-5-(2-methoxy-...)
Show SMILES COc1ccccc1Cc1c(CCCO)nc(nc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C)-c1ncccn1
Show InChI InChI=1S/C29H33N5O4S/c1-29(2,3)21-12-14-22(15-13-21)39(36,37)34-26-23(19-20-9-5-6-11-25(20)38-4)24(10-7-18-35)32-28(33-26)27-30-16-8-17-31-27/h5-6,8-9,11-17,35H,7,10,18-19H2,1-4H3,(H,32,33,34)
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 6.5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50041617
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1
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 14.7n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin B receptor in chinese hamster ovary cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50034435
PNG
(5-Dimethylamino-naphthalene-1-sulfonic acid (3,4-d...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)20(3)4/h5-10,19H,1-4H3
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 48n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50050970
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbam...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m0/s1
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 63n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50050976
PNG
(4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...)
Show SMILES CCCCN(CCCC)C(=O)CN1CC(C(C1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)
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 139n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin B receptor in chinese hamster ovary cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50034267
PNG
(3-(benzo[d][1,3]dioxol-5-yl)-5-hydroxy-5-(4-methox...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3
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 139n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin B receptor in chinese hamster ovary cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50051012
PNG
(4-tert-Butyl-N-[6-(3-hydroxy-propyl)-5-(2-methoxy-...)
Show SMILES COc1ccccc1Cc1c(CCCO)nc(nc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C)-c1ncccn1
Show InChI InChI=1S/C29H33N5O4S/c1-29(2,3)21-12-14-22(15-13-21)39(36,37)34-26-23(19-20-9-5-6-11-25(20)38-4)24(10-7-18-35)32-28(33-26)27-30-16-8-17-31-27/h5-6,8-9,11-17,35H,7,10,18-19H2,1-4H3,(H,32,33,34)
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 343n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin B receptor in chinese hamster ovary cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50034435
PNG
(5-Dimethylamino-naphthalene-1-sulfonic acid (3,4-d...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)20(3)4/h5-10,19H,1-4H3
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>5.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin B receptor in chinese hamster ovary cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))		BDBM50107174
PNG
(1-{3-[4-(2-Methoxy-phenylsulfanyl)-2,3-bis-trifluo...)
Show SMILES COc1ccccc1Sc1ccc(\C=C\C(=O)N2CCC(CC2)C(O)=O)c(c1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H21F6NO4S/c1-35-16-4-2-3-5-17(16)36-18-8-6-14(20(23(25,26)27)21(18)24(28,29)30)7-9-19(32)31-12-10-15(11-13-31)22(33)34/h2-9,15H,10-13H2,1H3,(H,33,34)/b9-7+
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n/an/a 0.100n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range(2-8)

J Med Chem 44: 4393-403 (2001)


BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50050976
PNG
(4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...)
Show SMILES CCCCN(CCCC)C(=O)CN1CC(C(C1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)
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n/an/a 0.110n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Radioligand binding selectivity of the compound to human Endothelin A receptor in chinese hamster ovary cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50050975
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(butyl-propy...)
Show SMILES CCCCN(CCC)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H36N2O6/c1-4-6-14-29(13-5-2)25(31)17-30-16-22(20-9-12-23-24(15-20)36-18-35-23)26(28(32)33)27(30)19-7-10-21(34-3)11-8-19/h7-12,15,22,26-27H,4-6,13-14,16-18H2,1-3H3,(H,32,33)/t22-,26-,27+/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against the Endothelin A receptor of rat MMQ cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50051007
PNG
((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbam...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1
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n/an/a 0.310n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against the Endothelin A receptor of rat MMQ cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50050976
PNG
(4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...)
Show SMILES CCCCN(CCCC)C(=O)CN1CC(C(C1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)
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n/an/a 0.360n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against the Endothelin A receptor of rat MMQ cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50051022
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-{[bis-(3-meth...)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](CN1CC(=O)N(CCC(C)C)CCC(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C31H42N2O6/c1-20(2)12-14-32(15-13-21(3)4)28(34)18-33-17-25(23-8-11-26-27(16-23)39-19-38-26)29(31(35)36)30(33)22-6-9-24(37-5)10-7-22/h6-11,16,20-21,25,29-30H,12-15,17-19H2,1-5H3,(H,35,36)/t25-,29-,30+/m0/s1
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n/an/a 0.430n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against the Endothelin A receptor of rat MMQ cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50050998
PNG
(4-Benzo[1,3]dioxol-5-yl-1-(1-dibutylcarbamoyl-ethy...)
Show SMILES CCCCN(CCCC)C(=O)C(C)N1CC(C(C1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C30H40N2O6/c1-5-7-15-31(16-8-6-2)29(33)20(3)32-18-24(22-11-14-25-26(17-22)38-19-37-25)27(30(34)35)28(32)21-9-12-23(36-4)13-10-21/h9-14,17,20,24,27-28H,5-8,15-16,18-19H2,1-4H3,(H,34,35)
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n/an/a 0.460n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against the Endothelin A receptor of rat MMQ cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))		BDBM50107168
PNG
(1-{3-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-ylsulfanyl...)
Show SMILES OC(=O)C1CCN(CC1)C(=O)\C=C\c1ccc(Sc2ccc3OCCOc3c2)c(c1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H21F6NO5S/c26-24(27,28)21-14(2-6-20(33)32-9-7-15(8-10-32)23(34)35)1-5-19(22(21)25(29,30)31)38-16-3-4-17-18(13-16)37-12-11-36-17/h1-6,13,15H,7-12H2,(H,34,35)/b6-2+
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n/an/a 0.5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range(0.03-0.5)

J Med Chem 44: 4393-403 (2001)


BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50050980
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-dipropylcarba...)
Show SMILES CCCN(CCC)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H34N2O6/c1-4-12-28(13-5-2)24(30)16-29-15-21(19-8-11-22-23(14-19)35-17-34-22)25(27(31)32)26(29)18-6-9-20(33-3)10-7-18/h6-11,14,21,25-26H,4-5,12-13,15-17H2,1-3H3,(H,31,32)/t21-,25-,26+/m0/s1
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n/an/a 0.550n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Radioligand binding selectivity of the compound to human Endothelin A receptor in chinese hamster ovary cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50051005
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-dipentylcarba...)
Show SMILES CCCCCN(CCCCC)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H42N2O6/c1-4-6-8-16-32(17-9-7-5-2)28(34)20-33-19-25(23-12-15-26-27(18-23)39-21-38-26)29(31(35)36)30(33)22-10-13-24(37-3)14-11-22/h10-15,18,25,29-30H,4-9,16-17,19-21H2,1-3H3,(H,35,36)/t25-,29-,30+/m0/s1
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n/an/a 0.560n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against the Endothelin A receptor of rat MMQ cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50050975
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(butyl-propy...)
Show SMILES CCCCN(CCC)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H36N2O6/c1-4-6-14-29(13-5-2)25(31)17-30-16-22(20-9-12-23-24(15-20)36-18-35-23)26(28(32)33)27(30)19-7-10-21(34-3)11-8-19/h7-12,15,22,26-27H,4-6,13-14,16-18H2,1-3H3,(H,32,33)/t22-,26-,27+/m0/s1
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n/an/a 0.810n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Radioligand binding selectivity of the compound to human Endothelin A receptor in chinese hamster ovary cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50050982
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(butyl-pheny...)
Show SMILES CCCCN(C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1)c1ccccc1
Show InChI InChI=1S/C31H34N2O6/c1-3-4-16-33(23-8-6-5-7-9-23)28(34)19-32-18-25(22-12-15-26-27(17-22)39-20-38-26)29(31(35)36)30(32)21-10-13-24(37-2)14-11-21/h5-15,17,25,29-30H,3-4,16,18-20H2,1-2H3,(H,35,36)/t25-,29-,30+/m0/s1
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n/an/a 0.810n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against the Endothelin A receptor of rat MMQ cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50050978
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(butyl-ethyl...)
Show SMILES CCCCN(CC)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H34N2O6/c1-4-6-13-28(5-2)24(30)16-29-15-21(19-9-12-22-23(14-19)35-17-34-22)25(27(31)32)26(29)18-7-10-20(33-3)11-8-18/h7-12,14,21,25-26H,4-6,13,15-17H2,1-3H3,(H,31,32)/t21-,25-,26+/m0/s1
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n/an/a 0.850n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against the Endothelin A receptor of rat MMQ cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50050980
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-dipropylcarba...)
Show SMILES CCCN(CCC)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H34N2O6/c1-4-12-28(13-5-2)24(30)16-29-15-21(19-8-11-22-23(14-19)35-17-34-22)25(27(31)32)26(29)18-6-9-20(33-3)10-7-18/h6-11,14,21,25-26H,4-5,12-13,15-17H2,1-3H3,(H,31,32)/t21-,25-,26+/m0/s1
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n/an/a 1.23n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against the Endothelin A receptor of rat MMQ cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50050056
PNG
(2-[(R)-1-[(S)-2-(3-Cyclohexyl-3-methyl-ureido)-4-m...)
Show SMILES CC(C)C[C@H](NC(=O)N(C)C1CCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)c1nc(C(O)=O)c(C)[nH]1
Show InChI InChI=1S/C30H42N6O4/c1-18(2)15-24(33-30(40)36(5)21-11-7-6-8-12-21)28(37)32-23(27-31-19(3)26(34-27)29(38)39)16-20-17-35(4)25-14-10-9-13-22(20)25/h9-10,13-14,17-18,21,23-24H,6-8,11-12,15-16H2,1-5H3,(H,31,34)(H,32,37)(H,33,40)(H,38,39)/t23-,24+/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity was evaluated against human Endothelin A receptor

J Med Chem 39: 982-91 (1996)


Article DOI: 10.1021/jm9505932
BindingDB Entry DOI: 10.7270/Q2DB80WG
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50050989
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(isobutyl-me...)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](CN1CC(=O)N(C)CC(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C26H32N2O6/c1-16(2)12-27(3)23(29)14-28-13-20(18-7-10-21-22(11-18)34-15-33-21)24(26(30)31)25(28)17-5-8-19(32-4)9-6-17/h5-11,16,20,24-25H,12-15H2,1-4H3,(H,30,31)/t20-,24-,25+/m0/s1
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n/an/a 1.88n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against the Endothelin A receptor of rat MMQ cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))		BDBM50107166
PNG
(1-{3-[3-Chloro-4-(2,3-dihydro-benzo[1,4]dioxin-6-y...)
Show SMILES OC(=O)C1CCN(CC1)C(=O)\C=C\c1ccc(Sc2ccc3OCCOc3c2)c(Cl)c1C(F)(F)F
Show InChI InChI=1S/C24H21ClF3NO5S/c25-22-19(35-16-3-4-17-18(13-16)34-12-11-33-17)5-1-14(21(22)24(26,27)28)2-6-20(30)29-9-7-15(8-10-29)23(31)32/h1-6,13,15H,7-12H2,(H,31,32)/b6-2+
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (2-2)

J Med Chem 44: 4393-403 (2001)


BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
Integrin alpha-L


(Homo sapiens (Human))		BDBM50107168
PNG
(1-{3-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-ylsulfanyl...)
Show SMILES OC(=O)C1CCN(CC1)C(=O)\C=C\c1ccc(Sc2ccc3OCCOc3c2)c(c1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H21F6NO5S/c26-24(27,28)21-14(2-6-20(33)32-9-7-15(8-10-32)23(34)35)1-5-19(22(21)25(29,30)31)38-16-3-4-17-18(13-16)37-12-11-36-17/h1-6,13,15H,7-12H2,(H,34,35)/b6-2+
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n/an/a 3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(3-6)

J Med Chem 44: 4393-403 (2001)


BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))		BDBM50107173
PNG
(1-{3-[3-Chloro-4-(2-methoxy-phenylsulfanyl)-2-trif...)
Show SMILES COc1ccccc1Sc1ccc(\C=C\C(=O)N2CCC(CC2)C(O)=O)c(c1Cl)C(F)(F)F
Show InChI InChI=1S/C23H21ClF3NO4S/c1-32-16-4-2-3-5-17(16)33-18-8-6-14(20(21(18)24)23(25,26)27)7-9-19(29)28-12-10-15(11-13-28)22(30)31/h2-9,15H,10-13H2,1H3,(H,30,31)/b9-7+
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n/an/a 4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (2-9)

J Med Chem 44: 4393-403 (2001)


BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))		BDBM50107176
PNG
(1-{3-[2,3-Dichloro-4-(1-methyl-1H-indol-5-ylsulfan...)
Show SMILES Cn1ccc2cc(Sc3ccc(\C=C\C(=O)N4CCC(CC4)C(O)=O)c(Cl)c3Cl)ccc12
Show InChI InChI=1S/C24H22Cl2N2O3S/c1-27-11-8-17-14-18(4-5-19(17)27)32-20-6-2-15(22(25)23(20)26)3-7-21(29)28-12-9-16(10-13-28)24(30)31/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,30,31)/b7-3+
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n/an/a 4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (1-10)

J Med Chem 44: 4393-403 (2001)


BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50050967
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-{[bis-(2-meth...)
Show SMILES COCCN(CCOC)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H34N2O8/c1-33-12-10-28(11-13-34-2)24(30)16-29-15-21(19-6-9-22-23(14-19)37-17-36-22)25(27(31)32)26(29)18-4-7-20(35-3)8-5-18/h4-9,14,21,25-26H,10-13,15-17H2,1-3H3,(H,31,32)/t21-,25-,26+/m0/s1
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n/an/a 4.45n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against the Endothelin A receptor of rat MMQ cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50050063
PNG
(2-[(R)-1-[(S)-2-(Cyclohexyl-methyl-carbamoyloxy)-4...)
Show SMILES CC(C)C[C@H](OC(=O)N(C)C1CCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)c1nc(C(O)=O)c(C)o1
Show InChI InChI=1S/C30H40N4O6/c1-18(2)15-25(40-30(38)34(5)21-11-7-6-8-12-21)27(35)31-23(28-32-26(29(36)37)19(3)39-28)16-20-17-33(4)24-14-10-9-13-22(20)24/h9-10,13-14,17-18,21,23,25H,6-8,11-12,15-16H2,1-5H3,(H,31,35)(H,36,37)/t23-,25+/m1/s1
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n/an/a 4.60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity was evaluated against human Endothelin A receptor

J Med Chem 39: 982-91 (1996)


Article DOI: 10.1021/jm9505932
BindingDB Entry DOI: 10.7270/Q2DB80WG
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50050996
PNG
((2S,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbam...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28-/m1/s1
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n/an/a 4.62n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against the Endothelin A receptor of rat MMQ cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50050987
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(butyl-methy...)
Show SMILES CCCCN(C)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H32N2O6/c1-4-5-12-27(2)23(29)15-28-14-20(18-8-11-21-22(13-18)34-16-33-21)24(26(30)31)25(28)17-6-9-19(32-3)10-7-17/h6-11,13,20,24-25H,4-5,12,14-16H2,1-3H3,(H,30,31)/t20-,24-,25+/m0/s1
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n/an/a 4.71n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against the Endothelin A receptor of rat MMQ cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50050987
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(butyl-methy...)
Show SMILES CCCCN(C)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H32N2O6/c1-4-5-12-27(2)23(29)15-28-14-20(18-8-11-21-22(13-18)34-16-33-21)24(26(30)31)25(28)17-6-9-19(32-3)10-7-17/h6-11,13,20,24-25H,4-5,12,14-16H2,1-3H3,(H,30,31)/t20-,24-,25+/m0/s1
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n/an/a 4.88n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Radioligand binding selectivity of the compound to human Endothelin A receptor in chinese hamster ovary cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))		BDBM50107162
PNG
(3-[3-Chloro-4-(2-methoxy-phenylsulfanyl)-2-trifluo...)
Show SMILES COc1ccccc1Sc1ccc(\C=C\C(=O)N2CCOCC2)c(c1Cl)C(F)(F)F
Show InChI InChI=1S/C21H19ClF3NO3S/c1-28-15-4-2-3-5-16(15)30-17-8-6-14(19(20(17)22)21(23,24)25)7-9-18(27)26-10-12-29-13-11-26/h2-9H,10-13H2,1H3/b9-7+
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (3-10)

J Med Chem 44: 4393-403 (2001)


BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
Integrin alpha-L


(Homo sapiens (Human))		BDBM50107174
PNG
(1-{3-[4-(2-Methoxy-phenylsulfanyl)-2,3-bis-trifluo...)
Show SMILES COc1ccccc1Sc1ccc(\C=C\C(=O)N2CCC(CC2)C(O)=O)c(c1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H21F6NO4S/c1-35-16-4-2-3-5-17(16)36-18-8-6-14(20(23(25,26)27)21(18)24(28,29)30)7-9-19(32)31-12-10-15(11-13-31)22(33)34/h2-9,15H,10-13H2,1H3,(H,33,34)/b9-7+
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(4-6)

J Med Chem 44: 4393-403 (2001)


BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
Integrin alpha-L


(Homo sapiens (Human))		BDBM50107166
PNG
(1-{3-[3-Chloro-4-(2,3-dihydro-benzo[1,4]dioxin-6-y...)
Show SMILES OC(=O)C1CCN(CC1)C(=O)\C=C\c1ccc(Sc2ccc3OCCOc3c2)c(Cl)c1C(F)(F)F
Show InChI InChI=1S/C24H21ClF3NO5S/c25-22-19(35-16-3-4-17-18(13-16)34-12-11-33-17)5-1-14(21(22)24(26,27)28)2-6-20(30)29-9-7-15(8-10-29)23(31)32/h1-6,13,15H,7-12H2,(H,31,32)/b6-2+
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range (4-7)

J Med Chem 44: 4393-403 (2001)


BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))		BDBM50107169
PNG
(1-{3-[4-(1-Methyl-1H-indol-5-ylsulfanyl)-2,3-bis-t...)
Show SMILES Cn1ccc2cc(Sc3ccc(\C=C\C(=O)N4CCC(CC4)C(O)=O)c(c3C(F)(F)F)C(F)(F)F)ccc12
Show InChI InChI=1S/C26H22F6N2O3S/c1-33-11-8-17-14-18(4-5-19(17)33)38-20-6-2-15(22(25(27,28)29)23(20)26(30,31)32)3-7-21(35)34-12-9-16(10-13-34)24(36)37/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,36,37)/b7-3+
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range(3-10)

J Med Chem 44: 4393-403 (2001)


BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
Integrin alpha-L


(Homo sapiens (Human))		BDBM50107169
PNG
(1-{3-[4-(1-Methyl-1H-indol-5-ylsulfanyl)-2,3-bis-t...)
Show SMILES Cn1ccc2cc(Sc3ccc(\C=C\C(=O)N4CCC(CC4)C(O)=O)c(c3C(F)(F)F)C(F)(F)F)ccc12
Show InChI InChI=1S/C26H22F6N2O3S/c1-33-11-8-17-14-18(4-5-19(17)33)38-20-6-2-15(22(25(27,28)29)23(20)26(30,31)32)3-7-21(35)34-12-9-16(10-13-34)24(36)37/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,36,37)/b7-3+
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(5-5)

J Med Chem 44: 4393-403 (2001)


BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50050033
PNG
(5-Methyl-2-((R)-2-(1-methyl-1H-indol-3-yl)-1-{(S)-...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOC11CCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)c1nc(C(O)=O)c(C)o1
Show InChI InChI=1S/C31H41N5O6/c1-19(2)16-23(33-30(40)36-14-15-41-31(36)12-8-5-9-13-31)27(37)32-24(28-34-26(29(38)39)20(3)42-28)17-21-18-35(4)25-11-7-6-10-22(21)25/h6-7,10-11,18-19,23-24H,5,8-9,12-17H2,1-4H3,(H,32,37)(H,33,40)(H,38,39)/t23-,24+/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates

J Med Chem 39: 968-81 (1996)


Article DOI: 10.1021/jm950592+
BindingDB Entry DOI: 10.7270/Q2J38RMT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50050985
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-ph...)
Show SMILES CCCCCN(C)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H34N2O6/c1-4-5-6-13-28(2)24(30)16-29-15-21(19-9-12-22-23(14-19)35-17-34-22)25(27(31)32)26(29)18-7-10-20(33-3)11-8-18/h7-12,14,21,25-26H,4-6,13,15-17H2,1-3H3,(H,31,32)/t21-,25-,26+/m0/s1
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n/an/a 5.78n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against the Endothelin A receptor of rat MMQ cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50050026
PNG
(2-[(R)-1-{(S)-2-[(2,3-Dihydro-indole-1-carbonyl)-a...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCc2ccccc12)C(=O)N[C@H](Cc1cn(C)c2ccccc12)c1nc(C(O)=O)c(C)o1
Show InChI InChI=1S/C31H35N5O5/c1-18(2)15-23(33-31(40)36-14-13-20-9-5-7-11-25(20)36)28(37)32-24(29-34-27(30(38)39)19(3)41-29)16-21-17-35(4)26-12-8-6-10-22(21)26/h5-12,17-18,23-24H,13-16H2,1-4H3,(H,32,37)(H,33,40)(H,38,39)/t23-,24+/m0/s1
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n/an/a 5.90n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates

J Med Chem 39: 968-81 (1996)


Article DOI: 10.1021/jm950592+
BindingDB Entry DOI: 10.7270/Q2J38RMT
More data for this
Ligand-Target Pair
Integrin alpha-L


(Homo sapiens (Human))		BDBM50107176
PNG
(1-{3-[2,3-Dichloro-4-(1-methyl-1H-indol-5-ylsulfan...)
Show SMILES Cn1ccc2cc(Sc3ccc(\C=C\C(=O)N4CCC(CC4)C(O)=O)c(Cl)c3Cl)ccc12
Show InChI InChI=1S/C24H22Cl2N2O3S/c1-27-11-8-17-14-18(4-5-19(17)27)32-20-6-2-15(22(25)23(20)26)3-7-21(29)28-12-9-16(10-13-28)24(30)31/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,30,31)/b7-3+
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range (6-6)

J Med Chem 44: 4393-403 (2001)


BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))		BDBM50107164
PNG
(3-[2,3-Dichloro-4-(2-methoxy-phenylsulfanyl)-pheny...)
Show SMILES COc1ccccc1Sc1ccc(\C=C\C(=O)N2CCOCC2)c(Cl)c1Cl
Show InChI InChI=1S/C20H19Cl2NO3S/c1-25-15-4-2-3-5-16(15)27-17-8-6-14(19(21)20(17)22)7-9-18(24)23-10-12-26-13-11-23/h2-9H,10-13H2,1H3/b9-7+
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1

J Med Chem 44: 4393-403 (2001)


BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
Integrin alpha-L


(Homo sapiens (Human))		BDBM50107173
PNG
(1-{3-[3-Chloro-4-(2-methoxy-phenylsulfanyl)-2-trif...)
Show SMILES COc1ccccc1Sc1ccc(\C=C\C(=O)N2CCC(CC2)C(O)=O)c(c1Cl)C(F)(F)F
Show InChI InChI=1S/C23H21ClF3NO4S/c1-32-16-4-2-3-5-17(16)33-18-8-6-14(20(21(18)24)23(25,26)27)7-9-19(29)28-12-10-15(11-13-28)22(30)31/h2-9,15H,10-13H2,1H3,(H,30,31)/b9-7+
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n/an/a 6n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range (5-8)

J Med Chem 44: 4393-403 (2001)


BindingDB Entry DOI: 10.7270/Q2WW7GZN
More data for this
Ligand-Target Pair
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