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Compile Data Set for Download or QSAR

Found 326 hits with Last Name = 'henry' and Initial = 'k'   
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))		BDBM50066370
PNG
(5-Methyl-pyridine-2-sulfonic acid {6-(2-hydroxy-et...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(nc1OCCO)-c1ccnc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)
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 0.130n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50034263
PNG
(CHEMBL25438 | PD-156707 | Sodium; (Z)-2-benzo[1,3]...)
Show SMILES COc1ccc(cc1)C(=O)C(\Cc1cc(OC)c(OC)c(OC)c1)=C(/C([O-])=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H26O9/c1-32-19-8-5-17(6-9-19)26(29)20(11-16-12-23(33-2)27(35-4)24(13-16)34-3)25(28(30)31)18-7-10-21-22(14-18)37-15-36-21/h5-10,12-14H,11,15H2,1-4H3,(H,30,31)/p-1/b25-20-
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 0.170n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50066398
PNG
(3-[2-(6-Methyl-benzo[1,3]dioxol-5-yl)-acetyl]-thio...)
Show SMILES Cc1noc(NS(=O)(=O)c2sccc2C(=O)Cc2cc3OCOc3cc2C)c1Cl
Show InChI InChI=1S/C18H15ClN2O6S2/c1-9-5-14-15(26-8-25-14)7-11(9)6-13(22)12-3-4-28-18(12)29(23,24)21-17-16(19)10(2)20-27-17/h3-5,7,21H,6,8H2,1-2H3
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 0.430n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50066391
PNG
((2S,3R,4S)-1-Dibutylcarbamoylmethyl-2-(2,2-dimethy...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)CCC)C(O)=O)c1cc2OCOc2c(OC)c1
Show InChI InChI=1S/C30H48N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/t22-,23+,27-/m1/s1
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 0.460n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50061077
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-[2-(2-hydroxy...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCCO)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50302225
PNG
((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Show SMILES CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
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 2.20n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Inhibition of wild type human SERT expressed in HEK293 GripTite cells pre-incubated for 5 mins followed by [3H]5-HT addition by [3H]5-HT uptake assay

J Med Chem 58: 5609-19 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00682
BindingDB Entry DOI: 10.7270/Q2TH8PFC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50093443
PNG
(CHEMBL3586683)
Show SMILES CN(C)CCC[C@]1(OCc2cc(CNC(=O)c3ccc(N=[N+]=[N-])c(I)c3)ccc12)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H30O2/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16-17(19)21-16/h11-17,20H,3-10H2,1-2H3/t11-,12+,13+,14-,15-,16-,17-,18-,19-/m0/s1
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 24n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Inhibition of wild type human SERT expressed in HEK293 GripTite cells pre-incubated for 5 mins followed by [3H]5-HT addition by [3H]5-HT uptake assay

J Med Chem 58: 5609-19 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00682
BindingDB Entry DOI: 10.7270/Q2TH8PFC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50093442
PNG
(CHEMBL3586682)
Show SMILES CN(C)CCC[C@]1(OCc2cc(CNC(=O)CCc3ccc(N=[N+]=[N-])c(I)c3)ccc12)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H34O2/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)11-12-23-21/h14-18,22H,3-13H2,1-2H3/t14-,15+,16+,17-,18-,19-,20-,21+/m0/s1
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 38n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Inhibition of wild type human SERT expressed in HEK293 GripTite cells pre-incubated for 5 mins followed by [3H]5-HT addition by [3H]5-HT uptake assay

J Med Chem 58: 5609-19 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00682
BindingDB Entry DOI: 10.7270/Q2TH8PFC
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
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50061077
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-[2-(2-hydroxy...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCCO)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1
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 111n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50034263
PNG
(CHEMBL25438 | PD-156707 | Sodium; (Z)-2-benzo[1,3]...)
Show SMILES COc1ccc(cc1)C(=O)C(\Cc1cc(OC)c(OC)c(OC)c1)=C(/C([O-])=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H26O9/c1-32-19-8-5-17(6-9-19)26(29)20(11-16-12-23(33-2)27(35-4)24(13-16)34-3)25(28(30)31)18-7-10-21-22(14-18)37-15-36-21/h5-10,12-14H,11,15H2,1-4H3,(H,30,31)/p-1/b25-20-
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 139n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50066370
PNG
(5-Methyl-pyridine-2-sulfonic acid {6-(2-hydroxy-et...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(nc1OCCO)-c1ccnc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)
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 175n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50093441
PNG
(CHEMBL3586681)
Show SMILES CN(CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1)CCc1ccc(N=[N+]=[N-])c(I)c1 |r|
Show InChI InChI=1S/C19H30O2/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16-17(19)21-16/h11-17,20H,3-10H2,1-2H3/t11-,12-,13-,14+,15+,16+,17+,18+,19+/m1/s1
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 227n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse

Curated by ChEMBL


Assay Description
Inhibition of wild type human SERT expressed in HEK293 GripTite cells pre-incubated for 5 mins followed by [3H]5-HT addition by [3H]5-HT uptake assay

J Med Chem 58: 5609-19 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00682
BindingDB Entry DOI: 10.7270/Q2TH8PFC
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50066398
PNG
(3-[2-(6-Methyl-benzo[1,3]dioxol-5-yl)-acetyl]-thio...)
Show SMILES Cc1noc(NS(=O)(=O)c2sccc2C(=O)Cc2cc3OCOc3cc2C)c1Cl
Show InChI InChI=1S/C18H15ClN2O6S2/c1-9-5-14-15(26-8-25-14)7-11(9)6-13(22)12-3-4-28-18(12)29(23,24)21-17-16(19)10(2)20-27-17/h3-5,7,21H,6,8H2,1-2H3
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>4.30E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50066391
PNG
((2S,3R,4S)-1-Dibutylcarbamoylmethyl-2-(2,2-dimethy...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)CCC)C(O)=O)c1cc2OCOc2c(OC)c1
Show InChI InChI=1S/C30H48N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/t22-,23+,27-/m1/s1
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 1.30E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
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
Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50119338
PNG
((R)-3-Cyclobutyl-2-{(3S,4S)-3-phenyl-4-[4-(3-pheny...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C32H44N2O2/c35-32(36)31(21-27-13-8-14-27)34-23-29(30(24-34)28-15-5-2-6-16-28)22-33-19-17-26(18-20-33)12-7-11-25-9-3-1-4-10-25/h1-6,9-10,15-16,26-27,29-31H,7-8,11-14,17-24H2,(H,35,36)/t29-,30+,31+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 15: 2129-34 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.030
BindingDB Entry DOI: 10.7270/Q21C1WD7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM50075841
PNG
((S)-2-[(5-{2-[4-(Adamantane-1-carbonyl)-pyridin-3-...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(\C=C\c2cnccc2C(=O)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1-c1ccccc1C)C(O)=O |TLB:25:26:30:23.24.29,THB:25:24:30:31.26.27|
Show InChI InChI=1S/C37H40N2O4S/c1-23-5-3-4-6-29(23)32-18-24(8-10-31(32)35(41)39-33(36(42)43)12-14-44-2)7-9-28-22-38-13-11-30(28)34(40)37-19-25-15-26(20-37)17-27(16-25)21-37/h3-11,13,18,22,25-27,33H,12,14-17,19-21H2,1-2H3,(H,39,41)(H,42,43)/b9-7+/t25-,26+,27-,33-,37-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against farnesyltransferase (FT) using SPA assay

Bioorg Med Chem Lett 9: 703-8 (1999)


BindingDB Entry DOI: 10.7270/Q2G73CWQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM50082910
PNG
((S)-2-({5-[((S)-1-Cyclohexylmethyl-2-ethanesulfony...)
Show SMILES CCS(=O)(=O)C[C@H](CC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCSC)C(O)=O)c(c1)-c1ccccc1C
Show InChI InChI=1S/C31H44N2O5S2/c1-4-40(37,38)21-25(18-23-11-6-5-7-12-23)32-20-24-14-15-27(28(19-24)26-13-9-8-10-22(26)2)30(34)33-29(31(35)36)16-17-39-3/h8-10,13-15,19,23,25,29,32H,4-7,11-12,16-18,20-21H2,1-3H3,(H,33,34)(H,35,36)/t25-,29-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Farnesyltransferase (FTase)

J Med Chem 42: 4844-52 (1999)


BindingDB Entry DOI: 10.7270/Q2WW7GWR
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM50075837
PNG
((S)-2-({5-[2-(3H-Imidazol-4-yl)-ethyl]-2'-methyl-b...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(CCc2cnc[nH]2)cc1-c1ccccc1C)C(O)=O
Show InChI InChI=1S/C24H27N3O3S/c1-16-5-3-4-6-19(16)21-13-17(7-9-18-14-25-15-26-18)8-10-20(21)23(28)27-22(24(29)30)11-12-31-2/h3-6,8,10,13-15,22H,7,9,11-12H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)/t22-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against farnesyltransferase (FT) using SPA assay

Bioorg Med Chem Lett 9: 703-8 (1999)


BindingDB Entry DOI: 10.7270/Q2G73CWQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM50082897
PNG
((S)-2-({5-[((S)-2-Cyclohexyl-1-hydroxymethyl-ethyl...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(CN[C@H](CO)CC2CCCCC2)cc1-c1ccccc1C)C(O)=O
Show InChI InChI=1S/C29H40N2O4S/c1-20-8-6-7-11-24(20)26-17-22(18-30-23(19-32)16-21-9-4-3-5-10-21)12-13-25(26)28(33)31-27(29(34)35)14-15-36-2/h6-8,11-13,17,21,23,27,30,32H,3-5,9-10,14-16,18-19H2,1-2H3,(H,31,33)(H,34,35)/t23-,27-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Farnesyltransferase (FTase)

J Med Chem 42: 4844-52 (1999)


BindingDB Entry DOI: 10.7270/Q2WW7GWR
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50066379
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]1CCN1CCCC1=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H41N3O6/c1-3-5-12-29(13-6-4-2)26(33)18-31-17-21(20-9-10-23-24(16-20)37-19-36-23)27(28(34)35)22(31)11-15-30-14-7-8-25(30)32/h9-10,16,21-22,27H,3-8,11-15,17-19H2,1-2H3,(H,34,35)/t21-,22+,27-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM50082909
PNG
(2-[(5-{[tert-Butoxycarbonyl-(2-cyclohexyl-ethyl)-a...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(CN(CCC2CCCCC2)C(=O)OC(C)(C)C)cc1-c1ccccc1C)C([O-])=O
Show InChI InChI=1S/C33H46N2O5S/c1-23-11-9-10-14-26(23)28-21-25(15-16-27(28)30(36)34-29(31(37)38)18-20-41-5)22-35(32(39)40-33(2,3)4)19-17-24-12-7-6-8-13-24/h9-11,14-16,21,24,29H,6-8,12-13,17-20,22H2,1-5H3,(H,34,36)(H,37,38)/p-1/t29-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Farnesyltransferase (FTase)

J Med Chem 42: 4844-52 (1999)


BindingDB Entry DOI: 10.7270/Q2WW7GWR
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM50082918
PNG
(2-({5-[(2-Cyclohexyl-ethylamino)-methyl]-2'-methyl...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(CNCCC2CCCCC2)cc1-c1ccccc1C)C([O-])=O
Show InChI InChI=1S/C28H38N2O3S/c1-20-8-6-7-11-23(20)25-18-22(19-29-16-14-21-9-4-3-5-10-21)12-13-24(25)27(31)30-26(28(32)33)15-17-34-2/h6-8,11-13,18,21,26,29H,3-5,9-10,14-17,19H2,1-2H3,(H,30,31)(H,32,33)/p-1/t26-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Farnesyltransferase (FTase)

J Med Chem 42: 4844-52 (1999)


BindingDB Entry DOI: 10.7270/Q2WW7GWR
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM50075851
PNG
((S)-2-{[5-(2-Imidazol-1-yl-vinyl)-2'-methyl-biphen...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(\C=C\n2ccnc2)cc1-c1ccccc1C)C(O)=O
Show InChI InChI=1S/C24H25N3O3S/c1-17-5-3-4-6-19(17)21-15-18(9-12-27-13-11-25-16-27)7-8-20(21)23(28)26-22(24(29)30)10-14-31-2/h3-9,11-13,15-16,22H,10,14H2,1-2H3,(H,26,28)(H,29,30)/b12-9+/t22-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against farnesyltransferase (FT) using SPA assay

Bioorg Med Chem Lett 9: 703-8 (1999)


BindingDB Entry DOI: 10.7270/Q2G73CWQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM50082904
PNG
((S)-2-({5-[((S)-1-Cyclohexylmethyl-2-phenylsulfany...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(CN[C@H](CSc2ccccc2)CC2CCCCC2)cc1-c1ccccc1C)C(O)=O
Show InChI InChI=1S/C35H44N2O3S2/c1-25-11-9-10-16-30(25)32-22-27(17-18-31(32)34(38)37-33(35(39)40)19-20-41-2)23-36-28(21-26-12-5-3-6-13-26)24-42-29-14-7-4-8-15-29/h4,7-11,14-18,22,26,28,33,36H,3,5-6,12-13,19-21,23-24H2,1-2H3,(H,37,38)(H,39,40)/t28-,33-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Farnesyltransferase (FTase)

J Med Chem 42: 4844-52 (1999)


BindingDB Entry DOI: 10.7270/Q2WW7GWR
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM16180
PNG
((2S)-2-{[4-({[(2S)-1-cyclohexyl-3-(ethylsulfanyl)p...)
Show SMILES CCSC[C@H](CC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCSC)C(O)=O)c(c1)-c1ccccc1C |r|
Show InChI InChI=1S/C31H44N2O3S2/c1-4-38-21-25(18-23-11-6-5-7-12-23)32-20-24-14-15-27(28(19-24)26-13-9-8-10-22(26)2)30(34)33-29(31(35)36)16-17-37-3/h8-10,13-15,19,23,25,29,32H,4-7,11-12,16-18,20-21H2,1-3H3,(H,33,34)(H,35,36)/t25-,29-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Farnesyltransferase (FTase)

J Med Chem 42: 4844-52 (1999)


BindingDB Entry DOI: 10.7270/Q2WW7GWR
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM50075861
PNG
((S)-2-{[5-(2-Imidazol-1-yl-ethyl)-2'-methyl-biphen...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(CCn2ccnc2)cc1-c1ccccc1C)C(O)=O
Show InChI InChI=1S/C24H27N3O3S/c1-17-5-3-4-6-19(17)21-15-18(9-12-27-13-11-25-16-27)7-8-20(21)23(28)26-22(24(29)30)10-14-31-2/h3-8,11,13,15-16,22H,9-10,12,14H2,1-2H3,(H,26,28)(H,29,30)/t22-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against farnesyltransferase (FT) using SPA assay

Bioorg Med Chem Lett 9: 703-8 (1999)


BindingDB Entry DOI: 10.7270/Q2G73CWQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM50082895
PNG
(2-({5-[(1-Cyclohexylmethyl-5-methyl-hex-2-enylamin...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(CN[C@@H](CC2CCCCC2)\C=C\CC(C)C)cc1-c1ccccc1C)C([O-])=O
Show InChI InChI=1S/C34H48N2O3S/c1-24(2)11-10-15-28(21-26-13-6-5-7-14-26)35-23-27-17-18-30(31(22-27)29-16-9-8-12-25(29)3)33(37)36-32(34(38)39)19-20-40-4/h8-10,12,15-18,22,24,26,28,32,35H,5-7,11,13-14,19-21,23H2,1-4H3,(H,36,37)(H,38,39)/p-1/b15-10+/t28-,32+/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Farnesyltransferase (FTase)

J Med Chem 42: 4844-52 (1999)


BindingDB Entry DOI: 10.7270/Q2WW7GWR
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM50082914
PNG
(2-({5-[(2-Cyclohexyl-1-cyclohexylmethyl-ethylamino...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(CNC(CC2CCCCC2)CC2CCCCC2)cc1-c1ccccc1C)C([O-])=O
Show InChI InChI=1S/C35H50N2O3S/c1-25-11-9-10-16-30(25)32-23-28(17-18-31(32)34(38)37-33(35(39)40)19-20-41-2)24-36-29(21-26-12-5-3-6-13-26)22-27-14-7-4-8-15-27/h9-11,16-18,23,26-27,29,33,36H,3-8,12-15,19-22,24H2,1-2H3,(H,37,38)(H,39,40)/p-1/t33-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Farnesyltransferase (FTase)

J Med Chem 42: 4844-52 (1999)


BindingDB Entry DOI: 10.7270/Q2WW7GWR
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM50082899
PNG
(2-({5-[(1-Cyclohexylmethyl-5-methyl-hex-2-enylamin...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(CN[C@H](CCCC(C)C)CC2CCCCC2)cc1-c1ccccc1C)C([O-])=O
Show InChI InChI=1S/C34H50N2O3S/c1-24(2)11-10-15-28(21-26-13-6-5-7-14-26)35-23-27-17-18-30(31(22-27)29-16-9-8-12-25(29)3)33(37)36-32(34(38)39)19-20-40-4/h8-9,12,16-18,22,24,26,28,32,35H,5-7,10-11,13-15,19-21,23H2,1-4H3,(H,36,37)(H,38,39)/p-1/t28-,32+/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Farnesyltransferase (FTase)

J Med Chem 42: 4844-52 (1999)


BindingDB Entry DOI: 10.7270/Q2WW7GWR
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50066405
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]1CC(C)(C)CCC)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H46N2O5/c1-6-9-14-30(15-10-7-2)26(32)19-31-18-22(21-11-12-24-25(16-21)36-20-35-24)27(28(33)34)23(31)17-29(4,5)13-8-3/h11-12,16,22-23,27H,6-10,13-15,17-20H2,1-5H3,(H,33,34)/t22-,23+,27-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM50075842
PNG
((S)-2-({5-[2-((E)-4-Chloro-pyridin-3-yl)-vinyl]-2'...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(\C=C\c2cnccc2Cl)cc1-c1ccccc1C)C(O)=O
Show InChI InChI=1S/C26H25ClN2O3S/c1-17-5-3-4-6-20(17)22-15-18(7-9-19-16-28-13-11-23(19)27)8-10-21(22)25(30)29-24(26(31)32)12-14-33-2/h3-11,13,15-16,24H,12,14H2,1-2H3,(H,29,30)(H,31,32)/b9-7+/t24-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against farnesyltransferase (FT) using SPA assay

Bioorg Med Chem Lett 9: 703-8 (1999)


BindingDB Entry DOI: 10.7270/Q2G73CWQ
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50066374
PNG
((2S,3R,4S)-1-Dibutylcarbamoylmethyl-2-((Z)-2,2-dim...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)\C=C/C)C(O)=O)c1cc2OCOc2c(OC)c1
Show InChI InChI=1S/C30H46N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h9,12,15-16,22-23,27H,7-8,10-11,13-14,17-20H2,1-6H3,(H,34,35)/b12-9-/t22-,23+,27-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM50075844
PNG
((S)-2-({5-[2-((E)-4-Hydroxy-pyridin-3-yl)-vinyl]-2...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(C=Cc2cnccc2O)cc1-c1ccccc1C)C(O)=O |w:13.13|
Show InChI InChI=1S/C26H26N2O4S/c1-17-5-3-4-6-20(17)22-15-18(7-9-19-16-27-13-11-24(19)29)8-10-21(22)25(30)28-23(26(31)32)12-14-33-2/h3-11,13,15-16,23H,12,14H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)/t23-/m0/s1
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n/an/a 0.290n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against farnesyltransferase (FT) using SPA assay

Bioorg Med Chem Lett 9: 703-8 (1999)


BindingDB Entry DOI: 10.7270/Q2G73CWQ
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50066389
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]1CCc1ccccn1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H39N3O5/c1-3-5-15-31(16-6-4-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-7-8-14-30-22/h7-10,13-14,17,23-24,28H,3-6,11-12,15-16,18-20H2,1-2H3,(H,34,35)/t23-,24+,28-/m1/s1
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n/an/a 0.290n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM50075850
PNG
((S)-2-[(5-{2-[(E)-4-(3,5-Difluoro-benzyloxy)-pyrid...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(\C=C\c2cnccc2OCc2cc(F)cc(F)c2)cc1-c1ccccc1C)C(O)=O
Show InChI InChI=1S/C33H30F2N2O4S/c1-21-5-3-4-6-27(21)29-17-22(8-10-28(29)32(38)37-30(33(39)40)12-14-42-2)7-9-24-19-36-13-11-31(24)41-20-23-15-25(34)18-26(35)16-23/h3-11,13,15-19,30H,12,14,20H2,1-2H3,(H,37,38)(H,39,40)/b9-7+/t30-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against farnesyltransferase (FT) using SPA assay

Bioorg Med Chem Lett 9: 703-8 (1999)


BindingDB Entry DOI: 10.7270/Q2G73CWQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50165072
PNG
((R)-3-Cyclobutyl-2-[(3S,4S)-3-[4-(6-fluoro-imidazo...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CC2)c2cnc3ccc(F)cn23)[C@H](C1)c1cccc(F)c1
Show InChI InChI=1S/C30H36F2N4O2/c31-24-6-2-5-22(14-24)26-19-35(27(30(37)38)13-20-3-1-4-20)17-23(26)16-34-11-9-21(10-12-34)28-15-33-29-8-7-25(32)18-36(28)29/h2,5-8,14-15,18,20-21,23,26-27H,1,3-4,9-13,16-17,19H2,(H,37,38)/t23-,26+,27+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 15: 2129-34 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.030
BindingDB Entry DOI: 10.7270/Q21C1WD7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50165099
PNG
((R)-3-Cyclobutyl-2-[(3S,4S)-3-[4-(7-ethyl-imidazo[...)
Show SMILES CCc1ccn2c(cnc2c1)C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](CC2CCC2)C(O)=O)CC1
Show InChI InChI=1S/C32H41FN4O2/c1-2-22-9-14-37-30(18-34-31(37)16-22)24-10-12-35(13-11-24)19-26-20-36(29(32(38)39)15-23-5-3-6-23)21-28(26)25-7-4-8-27(33)17-25/h4,7-9,14,16-18,23-24,26,28-29H,2-3,5-6,10-13,15,19-21H2,1H3,(H,38,39)/t26-,28+,29+/m0/s1
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n/an/a 0.350n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 15: 2129-34 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.030
BindingDB Entry DOI: 10.7270/Q21C1WD7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM50075859
PNG
((S)-2-[(5-{2-[4-(Adamantan-1-yl-hydroxy-methyl)-py...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(\C=C\c2cnccc2C(O)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1-c1ccccc1C)C(O)=O |TLB:25:26:30:23.24.29,THB:25:24:30:31.26.27|
Show InChI InChI=1S/C37H42N2O4S/c1-23-5-3-4-6-29(23)32-18-24(8-10-31(32)35(41)39-33(36(42)43)12-14-44-2)7-9-28-22-38-13-11-30(28)34(40)37-19-25-15-26(20-37)17-27(16-25)21-37/h3-11,13,18,22,25-27,33-34,40H,12,14-17,19-21H2,1-2H3,(H,39,41)(H,42,43)/b9-7+/t25-,26+,27-,33-,34?,37-/m0/s1
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n/an/a 0.370n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against farnesyltransferase (FT) using SPA assay

Bioorg Med Chem Lett 9: 703-8 (1999)


BindingDB Entry DOI: 10.7270/Q2G73CWQ
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50066389
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]1CCc1ccccn1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H39N3O5/c1-3-5-15-31(16-6-4-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-7-8-14-30-22/h7-10,13-14,17,23-24,28H,3-6,11-12,15-16,18-20H2,1-2H3,(H,34,35)/t23-,24+,28-/m1/s1
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n/an/a 0.380n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for endothelin A receptor by measuring its ability to displace [125I]-ET-1 from prolactin secreting rat pituitary cells(MMQ)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50066389
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]1CCc1ccccn1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H39N3O5/c1-3-5-15-31(16-6-4-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-7-8-14-30-22/h7-10,13-14,17,23-24,28H,3-6,11-12,15-16,18-20H2,1-2H3,(H,34,35)/t23-,24+,28-/m1/s1
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n/an/a 0.380n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for endothelin A receptor by measuring its ability to displace [125I]-ET-1 from prolactin secreting rat pituitary cells(MMQ)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM50067563
PNG
((S)-2-{[2'-Methyl-5-(pyridin-3-yloxymethyl)-biphen...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1C)C(O)=O
Show InChI InChI=1S/C25H26N2O4S/c1-17-6-3-4-8-20(17)22-14-18(16-31-19-7-5-12-26-15-19)9-10-21(22)24(28)27-23(25(29)30)11-13-32-2/h3-10,12,14-15,23H,11,13,16H2,1-2H3,(H,27,28)(H,29,30)/t23-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against farnesyltransferase (FT) using SPA assay

Bioorg Med Chem Lett 9: 703-8 (1999)


BindingDB Entry DOI: 10.7270/Q2G73CWQ
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50066374
PNG
((2S,3R,4S)-1-Dibutylcarbamoylmethyl-2-((Z)-2,2-dim...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)\C=C/C)C(O)=O)c1cc2OCOc2c(OC)c1
Show InChI InChI=1S/C30H46N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h9,12,15-16,22-23,27H,7-8,10-11,13-14,17-20H2,1-6H3,(H,34,35)/b12-9-/t22-,23+,27-/m1/s1
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n/an/a 0.410n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for endothelin A receptor by measuring its ability to displace [125I]-ET-1 from prolactin secreting rat pituitary cells(MMQ)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM50082919
PNG
((S)-2-({5-[((S)-1-Cyclohexylmethyl-2-cyclohexylsul...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(CN[C@H](CSC2CCCCC2)CC2CCCCC2)cc1-c1ccccc1C)C(O)=O
Show InChI InChI=1S/C35H50N2O3S2/c1-25-11-9-10-16-30(25)32-22-27(17-18-31(32)34(38)37-33(35(39)40)19-20-41-2)23-36-28(21-26-12-5-3-6-13-26)24-42-29-14-7-4-8-15-29/h9-11,16-18,22,26,28-29,33,36H,3-8,12-15,19-21,23-24H2,1-2H3,(H,37,38)(H,39,40)/t28-,33-/m0/s1
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n/an/a 0.410n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Farnesyltransferase (FTase)

J Med Chem 42: 4844-52 (1999)


BindingDB Entry DOI: 10.7270/Q2WW7GWR
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM50082915
PNG
((S)-2-({5-[((S)-1-Cyclohexylmethyl-2-o-tolylsulfan...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(CN[C@H](CSc2ccccc2C)CC2CCCCC2)cc1-c1ccccc1C)C(O)=O
Show InChI InChI=1S/C36H46N2O3S2/c1-25-11-7-9-15-30(25)32-22-28(17-18-31(32)35(39)38-33(36(40)41)19-20-42-3)23-37-29(21-27-13-5-4-6-14-27)24-43-34-16-10-8-12-26(34)2/h7-12,15-18,22,27,29,33,37H,4-6,13-14,19-21,23-24H2,1-3H3,(H,38,39)(H,40,41)/t29-,33-/m0/s1
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n/an/a 0.420n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Farnesyltransferase (FTase)

J Med Chem 42: 4844-52 (1999)


BindingDB Entry DOI: 10.7270/Q2WW7GWR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50410168
PNG
(CHEMBL2113086)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CC2)c2cnc3ccccn23)[C@H](C1)c1cccc(F)c1
Show InChI InChI=1S/C30H37FN4O2/c31-25-8-4-7-23(16-25)26-20-34(27(30(36)37)15-21-5-3-6-21)19-24(26)18-33-13-10-22(11-14-33)28-17-32-29-9-1-2-12-35(28)29/h1-2,4,7-9,12,16-17,21-22,24,26-27H,3,5-6,10-11,13-15,18-20H2,(H,36,37)/t24-,26+,27+/m0/s1
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n/an/a 0.420n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 15: 2129-34 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.030
BindingDB Entry DOI: 10.7270/Q21C1WD7
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50066379
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]1CCN1CCCC1=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H41N3O6/c1-3-5-12-29(13-6-4-2)26(33)18-31-17-21(20-9-10-23-24(16-20)37-19-36-23)27(28(34)35)22(31)11-15-30-14-7-8-25(30)32/h9-10,16,21-22,27H,3-8,11-15,17-19H2,1-2H3,(H,34,35)/t21-,22+,27-/m1/s1
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n/an/a 0.420n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for endothelin A receptor by measuring its ability to displace [125I]-ET-1 from prolactin secreting rat pituitary cells(MMQ)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM50082907
PNG
(2-({5-[(1-Cyclohexylmethyl-pentylamino)-methyl]-2'...)
Show SMILES CCCC[C@H](CC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCSC)C([O-])=O)c(c1)-c1ccccc1C
Show InChI InChI=1S/C32H46N2O3S/c1-4-5-14-26(20-24-12-7-6-8-13-24)33-22-25-16-17-28(29(21-25)27-15-10-9-11-23(27)2)31(35)34-30(32(36)37)18-19-38-3/h9-11,15-17,21,24,26,30,33H,4-8,12-14,18-20,22H2,1-3H3,(H,34,35)(H,36,37)/p-1/t26-,30+/m1/s1
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n/an/a 0.460n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Farnesyltransferase (FTase)

J Med Chem 42: 4844-52 (1999)


BindingDB Entry DOI: 10.7270/Q2WW7GWR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50165085
PNG
((R)-3-Cyclobutyl-2-[(3S,4S)-3-[4-(6,8-dichloro-imi...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CC2)c2cnc3c(Cl)cc(Cl)cn23)[C@H](C1)c1cccc(F)c1
Show InChI InChI=1S/C30H35Cl2FN4O2/c31-23-13-26(32)29-34-14-28(37(29)17-23)20-7-9-35(10-8-20)15-22-16-36(27(30(38)39)11-19-3-1-4-19)18-25(22)21-5-2-6-24(33)12-21/h2,5-6,12-14,17,19-20,22,25,27H,1,3-4,7-11,15-16,18H2,(H,38,39)/t22-,25+,27+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 15: 2129-34 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.030
BindingDB Entry DOI: 10.7270/Q21C1WD7
More data for this
Ligand-Target Pair
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