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Compile Data Set for Download or QSAR

Found 4190 hits with Last Name = 'lee' and Initial = 'g'   
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
Neutrophil elastase


(Homo sapiens (Human))		BDBM50118030
PNG
(4-(5-Cyclopropylaminomethyl-pyrazine-2-carbonyl)-3...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2cnc(CNC3CC3)cn2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H27N5O4S/c1-11(2)16-17-15(24(19(16)26)29(3,27)28)6-7-23(17)18(25)14-10-21-13(9-22-14)8-20-12-4-5-12/h9-12,15-17,20H,4-8H2,1-3H3/t15-,16+,17-/m1/s1
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 0.0140n/an/an/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)

J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50288943
PNG
(CHEMBL154519 | Quinoline-2-carboxylic acid {(R)-1-...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H51N5O6S/c1-38(2,3)42-37(47)33-21-27-15-8-9-16-28(27)22-43(33)23-34(44)31(20-25-12-6-5-7-13-25)40-36(46)32(24-50(4,48)49)41-35(45)30-19-18-26-14-10-11-17-29(26)39-30/h5-7,10-14,17-19,27-28,31-34,44H,8-9,15-16,20-24H2,1-4H3,(H,40,46)(H,41,45)(H,42,47)/t27-,28+,31-,32-,33-,34+/m0/s1
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 0.113n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.

Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50288941
PNG
((3S,4aS,8aS)-2-((2R,3S)-2-Hydroxy-3-{(R)-2-[2-(5-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1nccc2c(O)cccc12)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C41H57N5O7S/c1-40(2,3)45-38(50)33-22-27-15-10-11-16-28(27)24-46(33)25-35(48)32(21-26-13-8-7-9-14-26)43-39(51)37(41(4,5)54(6,52)53)44-36(49)23-31-29-17-12-18-34(47)30(29)19-20-42-31/h7-9,12-14,17-20,27-28,32-33,35,37,47-48H,10-11,15-16,21-25H2,1-6H3,(H,43,51)(H,44,49)(H,45,50)/t27-,28+,32-,33-,35+,37+/m0/s1
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 0.151n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.

Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50118028
PNG
(3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1
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 0.160n/an/an/an/a 4.90 3.05E+4n/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay

J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50118028
PNG
(3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1
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 0.160n/an/an/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)

J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50288942
PNG
(CHEMBL154692 | {(R)-1-[(1S,2R)-1-Benzyl-3-((3S,4aS...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C38H56N4O7S/c1-37(2,3)41-34(44)31-22-28-19-13-14-20-29(28)23-42(31)24-32(43)30(21-26-15-9-7-10-16-26)39-35(45)33(38(4,5)50(6,47)48)40-36(46)49-25-27-17-11-8-12-18-27/h7-12,15-18,28-33,43H,13-14,19-25H2,1-6H3,(H,39,45)(H,40,46)(H,41,44)/t28-,29+,30-,31-,32+,33+/m0/s1
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 0.162n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.

Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50288939
PNG
(CHEMBL345187 | Quinoline-2-carboxylic acid {(R)-1-...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C40H55N5O6S/c1-39(2,3)44-37(48)33-23-28-17-10-11-18-29(28)24-45(33)25-34(46)32(22-26-14-8-7-9-15-26)42-38(49)35(40(4,5)52(6,50)51)43-36(47)31-21-20-27-16-12-13-19-30(27)41-31/h7-9,12-16,19-21,28-29,32-35,46H,10-11,17-18,22-25H2,1-6H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,32-,33-,34+,35+/m0/s1
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 0.172n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.

Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50118029
PNG
(3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...)
Show SMILES Cl.[H][C@@]12CCN(C(=O)\C=C\CN3CCCCC3)[C@@]1([H])[C@H](C(C)C)C(=O)N2S(C)(=O)=O |r|
Show InChI InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1
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 0.310n/an/an/an/a 0.00000207 6.63E+3n/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay

J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50118029
PNG
(3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...)
Show SMILES Cl.[H][C@@]12CCN(C(=O)\C=C\CN3CCCCC3)[C@@]1([H])[C@H](C(C)C)C(=O)N2S(C)(=O)=O |r|
Show InChI InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1
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 0.310n/an/an/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)

J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50058235
PNG
(8-(3-Oxa-tricyclo[3.2.1.0*2,4*]oct-6-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CC2CC1C1OC21 |THB:6:17:22.24:20,23:22:20:17.18,23:24:20:17.18|
Show InChI InChI=1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)
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 0.450n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of binding to membranes from HEK293 cells expressing human Adenosine A1 receptor

J Med Chem 40: 1773-8 (1997)


Article DOI: 10.1021/jm970013w
BindingDB Entry DOI: 10.7270/Q28K786M
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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 0.452n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.

Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9294
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C39H53N5O4/c1-25(2)35(42-36(46)31-20-19-27-15-11-12-18-30(27)40-31)38(48)41-32(21-26-13-7-6-8-14-26)34(45)24-44-23-29-17-10-9-16-28(29)22-33(44)37(47)43-39(3,4)5/h6-8,11-15,18-20,25,28-29,32-35,45H,9-10,16-17,21-24H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t28-,29+,32-,33-,34+,35-/m0/s1
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 0.550n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.

Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50058235
PNG
(8-(3-Oxa-tricyclo[3.2.1.0*2,4*]oct-6-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CC2CC1C1OC21 |THB:6:17:22.24:20,23:22:20:17.18,23:24:20:17.18|
Show InChI InChI=1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)
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 0.670n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor of rat forebrain

J Med Chem 40: 1773-8 (1997)


Article DOI: 10.1021/jm970013w
BindingDB Entry DOI: 10.7270/Q28K786M
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50290520
PNG
(((R)-1-{(S)-1-[(2R,3S)-3-(2-tert-Butylsulfamoyl-et...)
Show SMILES CC(C)(C)NS(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C30H43N3O8S2/c1-29(2,3)33-43(38,39)18-17-24-25(41-24)23(19-21-13-9-7-10-14-21)31-27(34)26(30(4,5)42(6,36)37)32-28(35)40-20-22-15-11-8-12-16-22/h7-16,23-26,33H,17-20H2,1-6H3,(H,31,34)(H,32,35)/t23-,24-,25+,26+/m0/s1
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 0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50003019
PNG
(8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CC3CC1CC(C2)C3 |THB:22:21:18:24.23.25,22:23:18:21.20|
Show InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
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 0.720n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of binding to membranes from HEK293 cells expressing human Adenosine A1 receptor

J Med Chem 40: 1773-8 (1997)


Article DOI: 10.1021/jm970013w
BindingDB Entry DOI: 10.7270/Q28K786M
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50290527
PNG
(CHEMBL86971 | [(R)-1-((S)-1-{(2R,3S)-3-[2-(Ethyl-i...)
Show SMILES CCN(C(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C31H45N3O8S2/c1-7-34(22(2)3)44(39,40)19-18-26-27(42-26)25(20-23-14-10-8-11-15-23)32-29(35)28(31(4,5)43(6,37)38)33-30(36)41-21-24-16-12-9-13-17-24/h8-17,22,25-28H,7,18-21H2,1-6H3,(H,32,35)(H,33,36)/t25-,26-,27+,28+/m0/s1
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 0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108418
PNG
(US8604206, 13 | US8604206, 14)
Show SMILES CC(F)[C@H]1CNC[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C7H14FNO2/c1-4(8)5-2-9-3-6(10)7(5)11/h4-7,9-11H,2-3H2,1H3/t4?,5-,6-,7-/m1/s1
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 0.900n/a 17.1n/an/an/an/a7.0n/a



Amicus Therapeutics, Inc.

US Patent


Assay Description
The enzyme inhibition assays used monitored the ability of a test compound to bind and prevent the hydrolysis of a fluorogenic substrate in a concent...

US Patent US8604206 (2013)


BindingDB Entry DOI: 10.7270/Q2MS3RDR
More data for this
Ligand-Target Pair
Adenosine receptor A1


(GUINEA PIG)		BDBM50003019
PNG
(8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CC3CC1CC(C2)C3 |THB:22:21:18:24.23.25,22:23:18:21.20|
Show InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
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 1.10n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor from Guinea pig membranes

J Med Chem 40: 1773-8 (1997)


Article DOI: 10.1021/jm970013w
BindingDB Entry DOI: 10.7270/Q28K786M
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50118027
PNG
(4-[1-(2,2-Dimethyl-propyl)-azetidine-3-carbonyl]-3...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)C2CN(CC(C)(C)C)C2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H33N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h12-16H,7-11H2,1-6H3/t14-,15+,16-/m1/s1
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 1.70n/an/an/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)

J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50118027
PNG
(4-[1-(2,2-Dimethyl-propyl)-azetidine-3-carbonyl]-3...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)C2CN(CC(C)(C)C)C2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H33N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h12-16H,7-11H2,1-6H3/t14-,15+,16-/m1/s1
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 1.73n/an/an/an/a 0.0000109 6.31E+3n/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay

J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50068673
PNG
(2'-Formylaminomethyl-4'-isobutyl-biphenyl-2-sulfon...)
Show SMILES CC(C)Cc1ccc(c(CNC=O)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C23H27N3O4S/c1-15(2)11-18-9-10-20(19(12-18)13-24-14-27)21-7-5-6-8-22(21)31(28,29)26-23-16(3)17(4)25-30-23/h5-10,12,14-15,26H,11,13H2,1-4H3,(H,24,27)
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 2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor

J Med Chem 41: 5198-218 (1999)


Article DOI: 10.1021/jm970872k
BindingDB Entry DOI: 10.7270/Q2J9672R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(GUINEA PIG)		BDBM50058235
PNG
(8-(3-Oxa-tricyclo[3.2.1.0*2,4*]oct-6-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CC2CC1C1OC21 |THB:6:17:22.24:20,23:22:20:17.18,23:24:20:17.18|
Show InChI InChI=1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)
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 2.56n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor from Guinea pig membranes

J Med Chem 40: 1773-8 (1997)


Article DOI: 10.1021/jm970013w
BindingDB Entry DOI: 10.7270/Q28K786M
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50058235
PNG
(8-(3-Oxa-tricyclo[3.2.1.0*2,4*]oct-6-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CC2CC1C1OC21 |THB:6:17:22.24:20,23:22:20:17.18,23:24:20:17.18|
Show InChI InChI=1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)
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 2.56n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor from Guinea pig membranes

J Med Chem 40: 1773-8 (1997)


Article DOI: 10.1021/jm970013w
BindingDB Entry DOI: 10.7270/Q28K786M
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50288940
PNG
(CHEMBL154416 | Quinoline-2-carboxylic acid {(R)-1-...)
Show SMILES CSC(C)(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C40H55N5O4S/c1-39(2,3)44-37(48)33-23-28-17-10-11-18-29(28)24-45(33)25-34(46)32(22-26-14-8-7-9-15-26)42-38(49)35(40(4,5)50-6)43-36(47)31-21-20-27-16-12-13-19-30(27)41-31/h7-9,12-16,19-21,28-29,32-35,46H,10-11,17-18,22-25H2,1-6H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,32-,33-,34+,35+/m0/s1
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 2.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.

Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50068706
PNG
(6-(2-Hydroxy-ethoxy)-4'-isobutyl-biphenyl-2-sulfon...)
Show SMILES CC(C)Cc1ccc(cc1)-c1c(OCCO)cccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C23H28N2O5S/c1-15(2)14-18-8-10-19(11-9-18)22-20(29-13-12-26)6-5-7-21(22)31(27,28)25-23-16(3)17(4)24-30-23/h5-11,15,25-26H,12-14H2,1-4H3
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 2.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor

J Med Chem 41: 5198-218 (1999)


Article DOI: 10.1021/jm970872k
BindingDB Entry DOI: 10.7270/Q2J9672R
More data for this
Ligand-Target Pair
Adenosine receptor A1


(GUINEA PIG)		BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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 2.90n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor from Guinea pig membranes

J Med Chem 40: 1773-8 (1997)


Article DOI: 10.1021/jm970013w
BindingDB Entry DOI: 10.7270/Q28K786M
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50290525
PNG
(CHEMBL92097 | [(R)-1-((S)-1-{(2R,3S)-3-[2-(Ethyl-i...)
Show SMILES CCN(CC(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C32H47N3O8S2/c1-7-35(21-23(2)3)45(40,41)19-18-27-28(43-27)26(20-24-14-10-8-11-15-24)33-30(36)29(32(4,5)44(6,38)39)34-31(37)42-22-25-16-12-9-13-17-25/h8-17,23,26-29H,7,18-22H2,1-6H3,(H,33,36)(H,34,37)/t26-,27-,28+,29+/m0/s1
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 2.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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 2.93n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor from Guinea pig membranes

J Med Chem 40: 1773-8 (1997)


Article DOI: 10.1021/jm970013w
BindingDB Entry DOI: 10.7270/Q28K786M
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))		BDBM14381
PNG
(4-{2-[6-Amino-3-(3-cyclopentyloxy-4-methoxy-benzyl...)
Show SMILES COC(=O)c1ccc(COC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c3n2)cc1
Show InChI InChI=1S/C30H35N5O5/c1-30(2,39-17-19-9-12-21(13-10-19)28(36)38-4)29-33-25-26(31)32-18-35(27(25)34-29)16-20-11-14-23(37-3)24(15-20)40-22-7-5-6-8-22/h9-15,18,22H,5-8,16-17,31H2,1-4H3
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 3n/an/an/an/an/an/an/an/a



Purdue Pharma LP



Assay Description
PDE4 enzyme activity was monitored by measuring the hydrolysis of [3H]-cAMP to [3H]-AMP using SPA kit. [3H]-AMP was captured by the SPA beads, and qu...

J Med Chem 48: 1237-43 (2005)


Article DOI: 10.1021/jm030603w
BindingDB Entry DOI: 10.7270/Q2GT5KF0
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108417
PNG
(US8604206, 6)
Show SMILES O[C@@H]1CNC[C@H](C(F)F)[C@H]1O
Show InChI InChI=1S/C6H11F2NO2/c7-6(8)3-1-9-2-4(10)5(3)11/h3-6,9-11H,1-2H2/t3-,4+,5+/m0/s1
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US Patent
 3.06n/a 5.80n/an/an/an/a7.0n/a



Amicus Therapeutics, Inc.

US Patent


Assay Description
The enzyme inhibition assays used monitored the ability of a test compound to bind and prevent the hydrolysis of a fluorogenic substrate in a concent...

US Patent US8604206 (2013)


BindingDB Entry DOI: 10.7270/Q2MS3RDR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50290523
PNG
(CHEMBL327222 | Thiophene-2-carboxylic acid [(R)-1-...)
Show SMILES CCN(C(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C28H41N3O7S3/c1-7-31(19(2)3)41(36,37)17-15-22-24(38-22)21(18-20-12-9-8-10-13-20)29-27(33)25(28(4,5)40(6,34)35)30-26(32)23-14-11-16-39-23/h8-14,16,19,21-22,24-25H,7,15,17-18H2,1-6H3,(H,29,33)(H,30,32)/t21-,22-,24+,25+/m0/s1
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 3.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50290524
PNG
(CHEMBL404933 | [(R)-1-((S)-1-{(2R,3S)-3-[2-(Benzoy...)
Show SMILES CC(C)N(C(=O)c1ccccc1)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C36H45N3O9S2/c1-25(2)39(34(41)28-19-13-8-14-20-28)50(45,46)22-21-30-31(48-30)29(23-26-15-9-6-10-16-26)37-33(40)32(36(3,4)49(5,43)44)38-35(42)47-24-27-17-11-7-12-18-27/h6-20,25,29-32H,21-24H2,1-5H3,(H,37,40)(H,38,42)/t29-,30-,31+,32+/m0/s1
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 3.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))		BDBM14376
PNG
(3-(3-Cyclopentyloxy-4-methoxy-benzyl)-8-[1-(3,4-me...)
Show SMILES COc1ccc(Cn2cnc(N)c3nc(nc23)C(C)(C)OCc2ccc3OCOc3c2)cc1OC1CCCC1
Show InChI InChI=1S/C29H33N5O5/c1-29(2,38-15-19-9-11-22-23(13-19)37-17-36-22)28-32-25-26(30)31-16-34(27(25)33-28)14-18-8-10-21(35-3)24(12-18)39-20-6-4-5-7-20/h8-13,16,20H,4-7,14-15,17,30H2,1-3H3
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 3.70n/an/an/an/an/an/an/an/a



Purdue Pharma LP



Assay Description
PDE4 enzyme activity was monitored by measuring the hydrolysis of [3H]-cAMP to [3H]-AMP using SPA kit. [3H]-AMP was captured by the SPA beads, and qu...

J Med Chem 48: 1237-43 (2005)


Article DOI: 10.1021/jm030603w
BindingDB Entry DOI: 10.7270/Q2GT5KF0
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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 3.77n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor of rat forebrain

J Med Chem 40: 1773-8 (1997)


Article DOI: 10.1021/jm970013w
BindingDB Entry DOI: 10.7270/Q28K786M
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108418
PNG
(US8604206, 13 | US8604206, 14)
Show SMILES CC(F)[C@H]1CNC[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C7H14FNO2/c1-4(8)5-2-9-3-6(10)7(5)11/h4-7,9-11H,2-3H2,1H3/t4?,5-,6-,7-/m1/s1
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 4n/a 7n/an/an/an/a7.0n/a



Amicus Therapeutics, Inc.

US Patent


Assay Description
The enzyme inhibition assays used monitored the ability of a test compound to bind and prevent the hydrolysis of a fluorogenic substrate in a concent...

US Patent US8604206 (2013)


BindingDB Entry DOI: 10.7270/Q2MS3RDR
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))		BDBM14365
PNG
(8-(1-Benzyloxy-1-methyl-ethyl)-3-(3-cyclopentyloxy...)
Show SMILES COc1ccc(Cn2cnc(N)c3nc(nc23)C(C)(C)OCc2ccccc2)cc1OC1CCCC1
Show InChI InChI=1S/C28H33N5O3/c1-28(2,35-17-19-9-5-4-6-10-19)27-31-24-25(29)30-18-33(26(24)32-27)16-20-13-14-22(34-3)23(15-20)36-21-11-7-8-12-21/h4-6,9-10,13-15,18,21H,7-8,11-12,16-17,29H2,1-3H3
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 4.10n/an/an/an/an/an/an/an/a



Purdue Pharma LP



Assay Description
PDE4 enzyme activity was monitored by measuring the hydrolysis of [3H]-cAMP to [3H]-AMP using SPA kit. [3H]-AMP was captured by the SPA beads, and qu...

J Med Chem 48: 1237-43 (2005)


Article DOI: 10.1021/jm030603w
BindingDB Entry DOI: 10.7270/Q2GT5KF0
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))		BDBM14379
PNG
(3-(3-Cyclopentyloxy-4-methoxy-benzyl)-8-[1-(4-tert...)
Show SMILES COc1ccc(Cn2cnc(N)c3nc(nc23)C(C)(C)OCc2ccc(cc2)C(C)(C)C)cc1OC1CCCC1
Show InChI InChI=1S/C32H41N5O3/c1-31(2,3)23-14-11-21(12-15-23)19-39-32(4,5)30-35-27-28(33)34-20-37(29(27)36-30)18-22-13-16-25(38-6)26(17-22)40-24-9-7-8-10-24/h11-17,20,24H,7-10,18-19,33H2,1-6H3
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 4.30n/an/an/an/an/an/an/an/a



Purdue Pharma LP



Assay Description
PDE4 enzyme activity was monitored by measuring the hydrolysis of [3H]-cAMP to [3H]-AMP using SPA kit. [3H]-AMP was captured by the SPA beads, and qu...

J Med Chem 48: 1237-43 (2005)


Article DOI: 10.1021/jm030603w
BindingDB Entry DOI: 10.7270/Q2GT5KF0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50290526
PNG
(CHEMBL328036 | [(R)-1-((S)-1-{(2R,3S)-3-[2-(Ethyl-...)
Show SMILES CCN(c1ccccc1)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C34H43N3O8S2/c1-5-37(27-19-13-8-14-20-27)47(42,43)22-21-29-30(45-29)28(23-25-15-9-6-10-16-25)35-32(38)31(34(2,3)46(4,40)41)36-33(39)44-24-26-17-11-7-12-18-26/h6-20,28-31H,5,21-24H2,1-4H3,(H,35,38)(H,36,39)/t28-,29-,30+,31+/m0/s1
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 4.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50068674
PNG
(2'-Amino-4'-isobutyl-biphenyl-2-sulfonic acid (3,4...)
Show SMILES CC(C)Cc1ccc(c(N)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C21H25N3O3S/c1-13(2)11-16-9-10-17(19(22)12-16)18-7-5-6-8-20(18)28(25,26)24-21-14(3)15(4)23-27-21/h5-10,12-13,24H,11,22H2,1-4H3
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 4.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor

J Med Chem 41: 5198-218 (1999)


Article DOI: 10.1021/jm970872k
BindingDB Entry DOI: 10.7270/Q2J9672R
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens (Human))		BDBM50583383
PNG
(CHEMBL5028005 | US20230339856, Compound (IIb3))
Show SMILES CCCCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O |r|
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 4.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human GAA using 4-methylumbelliferyl-alpha-D-glucopyranoside as substrate preincubated for 45 min followed by substrate addition and me...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01673
BindingDB Entry DOI: 10.7270/Q23J3HVM
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))		BDBM14370
PNG
(8-{1-[(4-Chlorobenzyl)oxy]-1-methyl-ethyl}-3-[3-cy...)
Show SMILES COc1ccc(Cn2cnc(N)c3nc(nc23)C(C)(C)OCc2ccc(Cl)cc2)cc1OC1CCCC1
Show InChI InChI=1S/C28H32ClN5O3/c1-28(2,36-16-18-8-11-20(29)12-9-18)27-32-24-25(30)31-17-34(26(24)33-27)15-19-10-13-22(35-3)23(14-19)37-21-6-4-5-7-21/h8-14,17,21H,4-7,15-16,30H2,1-3H3
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 4.80n/an/an/an/an/an/an/an/a



Purdue Pharma LP



Assay Description
PDE4 enzyme activity was monitored by measuring the hydrolysis of [3H]-cAMP to [3H]-AMP using SPA kit. [3H]-AMP was captured by the SPA beads, and qu...

J Med Chem 48: 1237-43 (2005)


Article DOI: 10.1021/jm030603w
BindingDB Entry DOI: 10.7270/Q2GT5KF0
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))		BDBM14382
PNG
(4-{2-[6-Amino-3-(3-cyclopentyloxy-4-methoxy-benzyl...)
Show SMILES COc1ccc(Cn2cnc(N)c3nc(nc23)C(C)(C)OCc2ccc(cc2)C(N)=O)cc1OC1CCCC1
Show InChI InChI=1S/C29H34N6O4/c1-29(2,38-16-18-8-11-20(12-9-18)26(31)36)28-33-24-25(30)32-17-35(27(24)34-28)15-19-10-13-22(37-3)23(14-19)39-21-6-4-5-7-21/h8-14,17,21H,4-7,15-16,30H2,1-3H3,(H2,31,36)
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 4.90n/an/an/an/an/an/an/an/a



Purdue Pharma LP



Assay Description
PDE4 enzyme activity was monitored by measuring the hydrolysis of [3H]-cAMP to [3H]-AMP using SPA kit. [3H]-AMP was captured by the SPA beads, and qu...

J Med Chem 48: 1237-43 (2005)


Article DOI: 10.1021/jm030603w
BindingDB Entry DOI: 10.7270/Q2GT5KF0
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))		BDBM14379
PNG
(3-(3-Cyclopentyloxy-4-methoxy-benzyl)-8-[1-(4-tert...)
Show SMILES COc1ccc(Cn2cnc(N)c3nc(nc23)C(C)(C)OCc2ccc(cc2)C(C)(C)C)cc1OC1CCCC1
Show InChI InChI=1S/C32H41N5O3/c1-31(2,3)23-14-11-21(12-15-23)19-39-32(4,5)30-35-27-28(33)34-20-37(29(27)36-30)18-22-13-16-25(38-6)26(17-22)40-24-9-7-8-10-24/h11-17,20,24H,7-10,18-19,33H2,1-6H3
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 5n/an/an/an/an/an/an/an/a



Purdue Pharma LP



Assay Description
PDE4 enzyme activity was monitored by measuring the hydrolysis of [3H]-cAMP to [3H]-AMP using SPA kit. [3H]-AMP was captured by the SPA beads, and qu...

J Med Chem 48: 1237-43 (2005)


Article DOI: 10.1021/jm030603w
BindingDB Entry DOI: 10.7270/Q2GT5KF0
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50068720
PNG
(6-Hydroxy-4'-isobutyl-biphenyl-2-sulfonic acid (3,...)
Show SMILES CC(C)Cc1ccc(cc1)-c1c(O)cccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C21H24N2O4S/c1-13(2)12-16-8-10-17(11-9-16)20-18(24)6-5-7-19(20)28(25,26)23-21-14(3)15(4)22-27-21/h5-11,13,23-24H,12H2,1-4H3
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 5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor

J Med Chem 41: 5198-218 (1999)


Article DOI: 10.1021/jm970872k
BindingDB Entry DOI: 10.7270/Q2J9672R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50068713
PNG
(4'-Isobutyl-2'-methyl-biphenyl-2-sulfonic acid (3,...)
Show SMILES CC(C)Cc1ccc(c(C)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C22H26N2O3S/c1-14(2)12-18-10-11-19(15(3)13-18)20-8-6-7-9-21(20)28(25,26)24-22-16(4)17(5)23-27-22/h6-11,13-14,24H,12H2,1-5H3
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 5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor

J Med Chem 41: 5198-218 (1999)


Article DOI: 10.1021/jm970872k
BindingDB Entry DOI: 10.7270/Q2J9672R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50290522
PNG
(CHEMBL313237 | Quinoline-2-carboxylic acid [(R)-1-...)
Show SMILES CCN(c1ccccc1)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C36H42N4O7S2/c1-5-40(27-17-10-7-11-18-27)49(45,46)23-22-31-32(47-31)30(24-25-14-8-6-9-15-25)38-35(42)33(36(2,3)48(4,43)44)39-34(41)29-21-20-26-16-12-13-19-28(26)37-29/h6-21,30-33H,5,22-24H2,1-4H3,(H,38,42)(H,39,41)/t30-,31-,32+,33+/m0/s1
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 5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease

Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))		BDBM14367
PNG
(3-(3-Cyclopentyloxy-4-methoxy-benzyl)-8-[1-(3-meth...)
Show SMILES COc1cccc(COC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c3n2)c1
Show InChI InChI=1S/C29H35N5O4/c1-29(2,37-17-20-8-7-11-22(14-20)35-3)28-32-25-26(30)31-18-34(27(25)33-28)16-19-12-13-23(36-4)24(15-19)38-21-9-5-6-10-21/h7-8,11-15,18,21H,5-6,9-10,16-17,30H2,1-4H3
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 5.10n/an/an/an/an/an/an/an/a



Purdue Pharma LP



Assay Description
PDE4 enzyme activity was monitored by measuring the hydrolysis of [3H]-cAMP to [3H]-AMP using SPA kit. [3H]-AMP was captured by the SPA beads, and qu...

J Med Chem 48: 1237-43 (2005)


Article DOI: 10.1021/jm030603w
BindingDB Entry DOI: 10.7270/Q2GT5KF0
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))		BDBM14366
PNG
(3-(3-Cyclopentyloxy-4-methoxy-benzyl)-8-[1-(2-meth...)
Show SMILES COc1ccccc1COC(C)(C)c1nc2c(N)ncn(Cc3ccc(OC)c(OC4CCCC4)c3)c2n1
Show InChI InChI=1S/C29H35N5O4/c1-29(2,37-17-20-9-5-8-12-22(20)35-3)28-32-25-26(30)31-18-34(27(25)33-28)16-19-13-14-23(36-4)24(15-19)38-21-10-6-7-11-21/h5,8-9,12-15,18,21H,6-7,10-11,16-17,30H2,1-4H3
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 5.10n/an/an/an/an/an/an/an/a



Purdue Pharma LP



Assay Description
PDE4 enzyme activity was monitored by measuring the hydrolysis of [3H]-cAMP to [3H]-AMP using SPA kit. [3H]-AMP was captured by the SPA beads, and qu...

J Med Chem 48: 1237-43 (2005)


Article DOI: 10.1021/jm030603w
BindingDB Entry DOI: 10.7270/Q2GT5KF0
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50058235
PNG
(8-(3-Oxa-tricyclo[3.2.1.0*2,4*]oct-6-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CC2CC1C1OC21 |THB:6:17:22.24:20,23:22:20:17.18,23:24:20:17.18|
Show InChI InChI=1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)
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 5.12n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Adenosine A1 receptor of rat forebrain

J Med Chem 40: 1773-8 (1997)


Article DOI: 10.1021/jm970013w
BindingDB Entry DOI: 10.7270/Q28K786M
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM14381
PNG
(4-{2-[6-Amino-3-(3-cyclopentyloxy-4-methoxy-benzyl...)
Show SMILES COC(=O)c1ccc(COC(C)(C)c2nc3c(N)ncn(Cc4ccc(OC)c(OC5CCCC5)c4)c3n2)cc1
Show InChI InChI=1S/C30H35N5O5/c1-30(2,39-17-19-9-12-21(13-10-19)28(36)38-4)29-33-25-26(31)32-18-35(27(25)34-29)16-20-11-14-23(37-3)24(15-20)40-22-7-5-6-8-22/h9-15,18,22H,5-8,16-17,31H2,1-4H3
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 5.20n/an/an/an/an/an/an/an/a



Purdue Pharma LP



Assay Description
PDE4 enzyme activity was monitored by measuring the hydrolysis of [3H]-cAMP to [3H]-AMP using SPA kit. [3H]-AMP was captured by the SPA beads, and qu...

J Med Chem 48: 1237-43 (2005)


Article DOI: 10.1021/jm030603w
BindingDB Entry DOI: 10.7270/Q2GT5KF0
More data for this
Ligand-Target Pair
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