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Compile Data Set for Download or QSAR

Found 658 hits with Last Name = 'kimball' and Initial = 'sd'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50366780
PNG
(BMS-189090 | CHEMBL138877)
Show SMILES NC(=N)N1CCC[C@@H](C1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19-,20-,22-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro reversible inhibition of thrombin catalytic activity


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Human alpha-thrombin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107463
PNG
((S)-1-((R)-2-Methanesulfonylamino-3-phenyl-propion...)
Show SMILES CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(CC1)C(N)=N
Show InChI InChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)/t18-,19+/m1/s1
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8.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107460
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C28H38N6O5S/c29-28(31-37)33-16-13-22(14-17-33)19-30-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32,37H,7,12-20H2,(H2,29,31)(H,30,35)/t24-,25+/m1/s1
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460n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Competitive kinetic for thrombin inhibition Ki was determined


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50120225
PNG
(2-{[2-(4-Guanidino-butyrylamino)-3-(4-nitro-phenyl...)
Show SMILES CC(O)C(N(C)C(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H6,28,29,30,31,32,36,37)
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n/an/a 0.00800n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit thrombin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50120225
PNG
(2-{[2-(4-Guanidino-butyrylamino)-3-(4-nitro-phenyl...)
Show SMILES CC(O)C(N(C)C(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H6,28,29,30,31,32,36,37)
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n/an/a 0.00800n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Trypsin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50179969
PNG
(2-(5-acetyl-2-chloro-5,6,11,12-tetrahydro-dibenzo[...)
Show SMILES COC(=O)c1ccccc1-c1ccc2CCc3cc(Cl)ccc3N(Cc2c1)C(C)=O
Show InChI InChI=1S/C25H22ClNO3/c1-16(28)27-15-20-13-18(22-5-3-4-6-23(22)25(29)30-2)9-7-17(20)8-10-19-14-21(26)11-12-24(19)27/h3-7,9,11-14H,8,10,15H2,1-2H3
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n/an/a 0.0200n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3


Bioorg Med Chem Lett 16: 1532-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.039
BindingDB Entry DOI: 10.7270/Q2CV4HBV
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50179935
PNG
(1-(8-Phenyl-11,12-dihydro-6H-dibenzo[b,f]azocin-5-...)
Show SMILES CC(=O)N1Cc2cc(ccc2CCc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H21NO/c1-17(25)24-16-22-15-21(18-7-3-2-4-8-18)14-12-19(22)11-13-20-9-5-6-10-23(20)24/h2-10,12,14-15H,11,13,16H2,1H3
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n/an/a 0.0200n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3


Bioorg Med Chem Lett 16: 1532-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.039
BindingDB Entry DOI: 10.7270/Q2CV4HBV
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50179960
PNG
(1-[8-(2-acetyl-phenyl)-2-chloro-11,12-dihydro-6H-d...)
Show SMILES CC(=O)N1Cc2cc(ccc2CCc2cc(Cl)ccc12)-c1ccccc1C(C)=O
Show InChI InChI=1S/C25H22ClNO2/c1-16(28)23-5-3-4-6-24(23)19-9-7-18-8-10-20-14-22(26)11-12-25(20)27(17(2)29)15-21(18)13-19/h3-7,9,11-14H,8,10,15H2,1-2H3
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n/an/a 0.0200n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3


Bioorg Med Chem Lett 16: 1532-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.039
BindingDB Entry DOI: 10.7270/Q2CV4HBV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 0.0300n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit thrombin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 0.0450n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Trypsin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50120225
PNG
(2-{[2-(4-Guanidino-butyrylamino)-3-(4-nitro-phenyl...)
Show SMILES CC(O)C(N(C)C(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H6,28,29,30,31,32,36,37)
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n/an/a 0.230n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Plasmin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50299583
PNG
((S)-N-(3-bromophenyl)-N'-cyano-2-methyl-4-(5-methy...)
Show SMILES C[C@H]1CN(CCN1C(NC#N)=Nc1cccc(Br)c1)c1ncnc2[nH]cc(C)c12 |r,w:11.12|
Show InChI InChI=1S/C20H21BrN8/c1-13-9-23-18-17(13)19(26-12-25-18)28-6-7-29(14(2)10-28)20(24-11-22)27-16-5-3-4-15(21)8-16/h3-5,8-9,12,14H,6-7,10H2,1-2H3,(H,24,27)(H,23,25,26)/t14-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Inhibition of LIMK1


J Med Chem 52: 6515-8 (2009)


Article DOI: 10.1021/jm901226j
BindingDB Entry DOI: 10.7270/Q2HH6K4J
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50179969
PNG
(2-(5-acetyl-2-chloro-5,6,11,12-tetrahydro-dibenzo[...)
Show SMILES COC(=O)c1ccccc1-c1ccc2CCc3cc(Cl)ccc3N(Cc2c1)C(C)=O
Show InChI InChI=1S/C25H22ClNO3/c1-16(28)27-15-20-13-18(22-5-3-4-6-23(22)25(29)30-2)9-7-17(20)8-10-19-14-21(26)11-12-24(19)27/h3-7,9,11-14H,8,10,15H2,1-2H3
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n/an/a 0.5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 by SEAP assay


Bioorg Med Chem Lett 16: 1532-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.039
BindingDB Entry DOI: 10.7270/Q2CV4HBV
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50179960
PNG
(1-[8-(2-acetyl-phenyl)-2-chloro-11,12-dihydro-6H-d...)
Show SMILES CC(=O)N1Cc2cc(ccc2CCc2cc(Cl)ccc12)-c1ccccc1C(C)=O
Show InChI InChI=1S/C25H22ClNO2/c1-16(28)23-5-3-4-6-24(23)19-9-7-18-8-10-20-14-22(26)11-12-25(20)27(17(2)29)15-21(18)13-19/h3-7,9,11-14H,8,10,15H2,1-2H3
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n/an/a 0.5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 by SEAP assay


Bioorg Med Chem Lett 16: 1532-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.039
BindingDB Entry DOI: 10.7270/Q2CV4HBV
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50179940
PNG
(2-(5-acetyl-2-bromo-5,6,11,12-tetrahydro-dibenzo[b...)
Show SMILES COC(=O)c1ccccc1-c1ccc2CCc3cc(Br)ccc3N(Cc2c1)C(C)=O
Show InChI InChI=1S/C25H22BrNO3/c1-16(28)27-15-20-13-18(22-5-3-4-6-23(22)25(29)30-2)9-7-17(20)8-10-19-14-21(26)11-12-24(19)27/h3-7,9,11-14H,8,10,15H2,1-2H3
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3


Bioorg Med Chem Lett 16: 1532-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.039
BindingDB Entry DOI: 10.7270/Q2CV4HBV
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50120225
PNG
(2-{[2-(4-Guanidino-butyrylamino)-3-(4-nitro-phenyl...)
Show SMILES CC(O)C(N(C)C(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H6,28,29,30,31,32,36,37)
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit tissue-type plasminogen activator (t-PA) was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50299619
PNG
((S)-3-(N'-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,...)
Show SMILES C[C@H]1CN(CCN1C(NC#N)=Nc1cccc(c1)C(=O)NCCO)c1ncnc2[nH]cc(C)c12 |r,w:11.12|
Show InChI InChI=1S/C23H27N9O2/c1-15-11-26-20-19(15)21(29-14-28-20)31-7-8-32(16(2)12-31)23(27-13-24)30-18-5-3-4-17(10-18)22(34)25-6-9-33/h3-5,10-11,14,16,33H,6-9,12H2,1-2H3,(H,25,34)(H,27,30)(H,26,28,29)/t16-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting


J Med Chem 52: 6515-8 (2009)


Article DOI: 10.1021/jm901226j
BindingDB Entry DOI: 10.7270/Q2HH6K4J
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50299583
PNG
((S)-N-(3-bromophenyl)-N'-cyano-2-methyl-4-(5-methy...)
Show SMILES C[C@H]1CN(CCN1C(NC#N)=Nc1cccc(Br)c1)c1ncnc2[nH]cc(C)c12 |r,w:11.12|
Show InChI InChI=1S/C20H21BrN8/c1-13-9-23-18-17(13)19(26-12-25-18)28-6-7-29(14(2)10-28)20(24-11-22)27-16-5-3-4-15(21)8-16/h3-5,8-9,12,14H,6-7,10H2,1-2H3,(H,24,27)(H,23,25,26)/t14-/m0/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting


J Med Chem 52: 6515-8 (2009)


Article DOI: 10.1021/jm901226j
BindingDB Entry DOI: 10.7270/Q2HH6K4J
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50179964
PNG
(1-[2-chloro-8-(2-hydroxymethyl-phenyl)-11,12-dihyd...)
Show SMILES CC(=O)N1Cc2cc(ccc2CCc2cc(Cl)ccc12)-c1ccccc1CO
Show InChI InChI=1S/C24H22ClNO2/c1-16(28)26-14-21-12-18(23-5-3-2-4-20(23)15-27)8-6-17(21)7-9-19-13-22(25)10-11-24(19)26/h2-6,8,10-13,27H,7,9,14-15H2,1H3
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n/an/a 0.900n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3


Bioorg Med Chem Lett 16: 1532-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.039
BindingDB Entry DOI: 10.7270/Q2CV4HBV
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50179940
PNG
(2-(5-acetyl-2-bromo-5,6,11,12-tetrahydro-dibenzo[b...)
Show SMILES COC(=O)c1ccccc1-c1ccc2CCc3cc(Br)ccc3N(Cc2c1)C(C)=O
Show InChI InChI=1S/C25H22BrNO3/c1-16(28)27-15-20-13-18(22-5-3-4-6-23(22)25(29)30-2)9-7-17(20)8-10-19-14-21(26)11-12-24(19)27/h3-7,9,11-14H,8,10,15H2,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 by SEAP assay


Bioorg Med Chem Lett 16: 1532-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.039
BindingDB Entry DOI: 10.7270/Q2CV4HBV
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM5725
PNG
(2-aminothiazole 9 | 5-{[(5-tert-butyl-1,3-oxazol-2...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(Nc3ccncn3)s2)o1
Show InChI InChI=1S/C15H17N5OS2/c1-15(2,3)10-6-17-12(21-10)8-22-13-7-18-14(23-13)20-11-4-5-16-9-19-11/h4-7,9H,8H2,1-3H3,(H,16,18,19,20)
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Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...


Bioorg Med Chem Lett 14: 2973-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.105
BindingDB Entry DOI: 10.7270/Q27942WW
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50318494
PNG
(3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC |c:5,t:8|
Show InChI InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,14,16H,5H2,1-4H3
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Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)

More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50299616
PNG
((S)-N-(3-tert-butylphenyl)-N'-cyano-2-methyl-4-(5-...)
Show SMILES C[C@H]1CN(CCN1C(NC#N)=Nc1cccc(c1)C(C)(C)C)c1ncnc2[nH]cc(C)c12 |r,w:11.12|
Show InChI InChI=1S/C24H30N8/c1-16-12-26-21-20(16)22(29-15-28-21)31-9-10-32(17(2)13-31)23(27-14-25)30-19-8-6-7-18(11-19)24(3,4)5/h6-8,11-12,15,17H,9-10,13H2,1-5H3,(H,27,30)(H,26,28,29)/t17-/m0/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting


J Med Chem 52: 6515-8 (2009)


Article DOI: 10.1021/jm901226j
BindingDB Entry DOI: 10.7270/Q2HH6K4J
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50299586
PNG
((S)-3-(2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrim...)
Show SMILES C[C@H]1CN(CCN1C(=O)Nc1cccc(OC(=O)N(C)C)c1)c1ncnc2[nH]cc(C)c12 |r|
Show InChI InChI=1S/C22H27N7O3/c1-14-11-23-19-18(14)20(25-13-24-19)28-8-9-29(15(2)12-28)21(30)26-16-6-5-7-17(10-16)32-22(31)27(3)4/h5-7,10-11,13,15H,8-9,12H2,1-4H3,(H,26,30)(H,23,24,25)/t15-/m0/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting


J Med Chem 52: 6515-8 (2009)


Article DOI: 10.1021/jm901226j
BindingDB Entry DOI: 10.7270/Q2HH6K4J
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50299615
PNG
((S)-N'-cyano-N-(3-cyanophenyl)-2-methyl-4-(5-methy...)
Show SMILES C[C@H]1CN(CCN1C(NC#N)=Nc1cccc(c1)C#N)c1ncnc2[nH]cc(C)c12 |r,w:11.12|
Show InChI InChI=1S/C21H21N9/c1-14-10-24-19-18(14)20(27-13-26-19)29-6-7-30(15(2)11-29)21(25-12-23)28-17-5-3-4-16(8-17)9-22/h3-5,8,10,13,15H,6-7,11H2,1-2H3,(H,25,28)(H,24,26,27)/t15-/m0/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting


J Med Chem 52: 6515-8 (2009)


Article DOI: 10.1021/jm901226j
BindingDB Entry DOI: 10.7270/Q2HH6K4J
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50299607
PNG
((S)-N-(3-bromophenyl)-4-(5-chloro-7H-pyrrolo[2,3-d...)
Show SMILES C[C@H]1CN(CCN1C(NC#N)=Nc1cccc(Br)c1)c1ncnc2[nH]cc(Cl)c12 |r,w:11.12|
Show InChI InChI=1S/C19H18BrClN8/c1-12-9-28(18-16-15(21)8-23-17(16)25-11-26-18)5-6-29(12)19(24-10-22)27-14-4-2-3-13(20)7-14/h2-4,7-8,11-12H,5-6,9H2,1H3,(H,24,27)(H,23,25,26)/t12-/m0/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting


J Med Chem 52: 6515-8 (2009)


Article DOI: 10.1021/jm901226j
BindingDB Entry DOI: 10.7270/Q2HH6K4J
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50179967
PNG
(3-(5-acetyl-2-chloro-5,6,11,12-tetrahydro-dibenzo[...)
Show SMILES COC(=O)c1cccc(c1)-c1ccc2CCc3cc(Cl)ccc3N(Cc2c1)C(C)=O
Show InChI InChI=1S/C25H22ClNO3/c1-16(28)27-15-22-13-19(18-4-3-5-21(12-18)25(29)30-2)8-6-17(22)7-9-20-14-23(26)10-11-24(20)27/h3-6,8,10-14H,7,9,15H2,1-2H3
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n/an/a 1.40n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3


Bioorg Med Chem Lett 16: 1532-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.039
BindingDB Entry DOI: 10.7270/Q2CV4HBV
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50299584
PNG
((S)-N-(3-bromo-4-fluorophenyl)-N'-cyano-2-methyl-4...)
Show SMILES C[C@H]1CN(CCN1C(NC#N)=Nc1ccc(F)c(Br)c1)c1ncnc2[nH]cc(C)c12 |r,w:11.12|
Show InChI InChI=1S/C20H20BrFN8/c1-12-8-24-18-17(12)19(27-11-26-18)29-5-6-30(13(2)9-29)20(25-10-23)28-14-3-4-16(22)15(21)7-14/h3-4,7-8,11,13H,5-6,9H2,1-2H3,(H,25,28)(H,24,26,27)/t13-/m0/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting


J Med Chem 52: 6515-8 (2009)


Article DOI: 10.1021/jm901226j
BindingDB Entry DOI: 10.7270/Q2HH6K4J
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228791
PNG
(CHEMBL329897)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OCC)C(=S)N=C1C)c1cccc(Cl)c1Cl |c:15|
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Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)

More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50299611
PNG
((S)-N-(3-chlorophenyl)-N'-cyano-2-methyl-4-(5-meth...)
Show SMILES C[C@H]1CN(CCN1C(NC#N)=Nc1cccc(Cl)c1)c1ncnc2[nH]cc(C)c12 |r,w:11.12|
Show InChI InChI=1S/C20H21ClN8/c1-13-9-23-18-17(13)19(26-12-25-18)28-6-7-29(14(2)10-28)20(24-11-22)27-16-5-3-4-15(21)8-16/h3-5,8-9,12,14H,6-7,10H2,1-2H3,(H,24,27)(H,23,25,26)/t14-/m0/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting


J Med Chem 52: 6515-8 (2009)


Article DOI: 10.1021/jm901226j
BindingDB Entry DOI: 10.7270/Q2HH6K4J
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50299623
PNG
((S)-N'-cyano-N-(3-(N-isopropylsulfamoyl)phenyl)-2-...)
Show SMILES CC(C)NS(=O)(=O)c1cccc(c1)N=C(NC#N)N1CCN(C[C@@H]1C)c1ncnc2[nH]cc(C)c12 |r,w:13.13|
Show InChI InChI=1S/C23H29N9O2S/c1-15(2)30-35(33,34)19-7-5-6-18(10-19)29-23(26-13-24)32-9-8-31(12-17(32)4)22-20-16(3)11-25-21(20)27-14-28-22/h5-7,10-11,14-15,17,30H,8-9,12H2,1-4H3,(H,26,29)(H,25,27,28)/t17-/m0/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting


J Med Chem 52: 6515-8 (2009)


Article DOI: 10.1021/jm901226j
BindingDB Entry DOI: 10.7270/Q2HH6K4J
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228797
PNG
(CHEMBL89260)
Show SMILES CCOC(=O)N1C(\C(=C(/O)OC(C)C)C(C)=NC1=S)c1cccc(c1)[N+]([O-])=O |c:15|
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Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)

More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50299613
PNG
((S)-N'-cyano-N-(3-fluorophenyl)-2-methyl-4-(5-meth...)
Show SMILES C[C@H]1CN(CCN1C(NC#N)=Nc1cccc(F)c1)c1ncnc2[nH]cc(C)c12 |r,w:11.12|
Show InChI InChI=1S/C20H21FN8/c1-13-9-23-18-17(13)19(26-12-25-18)28-6-7-29(14(2)10-28)20(24-11-22)27-16-5-3-4-15(21)8-16/h3-5,8-9,12,14H,6-7,10H2,1-2H3,(H,24,27)(H,23,25,26)/t14-/m0/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting


J Med Chem 52: 6515-8 (2009)


Article DOI: 10.1021/jm901226j
BindingDB Entry DOI: 10.7270/Q2HH6K4J
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50299614
PNG
((S)-N'-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d...)
Show SMILES C[C@H]1CN(CCN1C(NC#N)=Nc1cccc(c1)C(F)(F)F)c1ncnc2[nH]cc(C)c12 |r,w:11.12|
Show InChI InChI=1S/C21H21F3N8/c1-13-9-26-18-17(13)19(29-12-28-18)31-6-7-32(14(2)10-31)20(27-11-25)30-16-5-3-4-15(8-16)21(22,23)24/h3-5,8-9,12,14H,6-7,10H2,1-2H3,(H,27,30)(H,26,28,29)/t14-/m0/s1
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Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting


J Med Chem 52: 6515-8 (2009)


Article DOI: 10.1021/jm901226j
BindingDB Entry DOI: 10.7270/Q2HH6K4J
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50179932
PNG
(1-[2-chloro-8-(2-methoxy-phenyl)-11,12-dihydro-6H-...)
Show SMILES COc1ccccc1-c1ccc2CCc3cc(Cl)ccc3N(Cc2c1)C(C)=O
Show InChI InChI=1S/C24H22ClNO2/c1-16(27)26-15-20-13-18(22-5-3-4-6-24(22)28-2)9-7-17(20)8-10-19-14-21(25)11-12-23(19)26/h3-7,9,11-14H,8,10,15H2,1-2H3
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3


Bioorg Med Chem Lett 16: 1532-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.039
BindingDB Entry DOI: 10.7270/Q2CV4HBV
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM5666
PNG
(2-amino-5-thio-substituted thiazole 40 | 3-(5-{[(5...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)Nc3c(F)cccc3F)s2)o1
Show InChI InChI=1S/C18H18F2N4O2S2/c1-18(2,3)12-7-21-13(26-12)9-27-14-8-22-17(28-14)24-16(25)23-15-10(19)5-4-6-11(15)20/h4-8H,9H2,1-3H3,(H2,22,23,24,25)
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...


J Med Chem 45: 3905-27 (2002)


Article DOI: 10.1021/jm061381f
BindingDB Entry DOI: 10.7270/Q2GT5KC3
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM5723
PNG
(2-aminothiazole 7 | 5-{[(5-tert-butyl-1,3-oxazol-2...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(Nc3ccccn3)s2)o1
Show InChI InChI=1S/C16H18N4OS2/c1-16(2,3)11-8-18-13(21-11)10-22-14-9-19-15(23-14)20-12-6-4-5-7-17-12/h4-9H,10H2,1-3H3,(H,17,19,20)
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n/an/a 2n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...


Bioorg Med Chem Lett 14: 2973-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.105
BindingDB Entry DOI: 10.7270/Q27942WW
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM5727
PNG
(2-aminothiazole 23 | N-{4-[(5-{[(5-tert-butyl-1,3-...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(Nc3ccc(cc3)S(=O)(=O)NCCO)s2)o1
Show InChI InChI=1S/C19H24N4O4S3/c1-19(2,3)15-10-20-16(27-15)12-28-17-11-21-18(29-17)23-13-4-6-14(7-5-13)30(25,26)22-8-9-24/h4-7,10-11,22,24H,8-9,12H2,1-3H3,(H,21,23)
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n/an/a 2n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...


Bioorg Med Chem Lett 14: 2973-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.105
BindingDB Entry DOI: 10.7270/Q27942WW
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50179964
PNG
(1-[2-chloro-8-(2-hydroxymethyl-phenyl)-11,12-dihyd...)
Show SMILES CC(=O)N1Cc2cc(ccc2CCc2cc(Cl)ccc12)-c1ccccc1CO
Show InChI InChI=1S/C24H22ClNO2/c1-16(28)26-14-21-12-18(23-5-3-2-4-20(23)15-27)8-6-17(21)7-9-19-13-22(25)10-11-24(19)26/h2-6,8,10-13,27H,7,9,14-15H2,1H3
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 by SEAP assay


Bioorg Med Chem Lett 16: 1532-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.039
BindingDB Entry DOI: 10.7270/Q2CV4HBV
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50179967
PNG
(3-(5-acetyl-2-chloro-5,6,11,12-tetrahydro-dibenzo[...)
Show SMILES COC(=O)c1cccc(c1)-c1ccc2CCc3cc(Cl)ccc3N(Cc2c1)C(C)=O
Show InChI InChI=1S/C25H22ClNO3/c1-16(28)27-15-22-13-19(18-4-3-5-21(12-18)25(29)30-2)8-6-17(22)7-9-20-14-23(26)10-11-24(20)27/h3-6,8,10-14H,7,9,15H2,1-2H3
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 by SEAP assay


Bioorg Med Chem Lett 16: 1532-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.039
BindingDB Entry DOI: 10.7270/Q2CV4HBV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107460
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C28H38N6O5S/c29-28(31-37)33-16-13-22(14-17-33)19-30-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32,37H,7,12-20H2,(H2,29,31)(H,30,35)/t24-,25+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107460
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C28H38N6O5S/c29-28(31-37)33-16-13-22(14-17-33)19-30-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32,37H,7,12-20H2,(H2,29,31)(H,30,35)/t24-,25+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of thrombin was determined


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50179936
PNG
(CHEMBL382563 | N-[2-(5-acetyl-2-chloro-5,6,11,12-t...)
Show SMILES CC(=O)N1Cc2cc(ccc2CCc2cc(Cl)ccc12)-c1ccccc1NS(C)(=O)=O
Show InChI InChI=1S/C24H23ClN2O3S/c1-16(28)27-15-20-13-18(22-5-3-4-6-23(22)26-31(2,29)30)9-7-17(20)8-10-19-14-21(25)11-12-24(19)27/h3-7,9,11-14,26H,8,10,15H2,1-2H3
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3


Bioorg Med Chem Lett 16: 1532-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.039
BindingDB Entry DOI: 10.7270/Q2CV4HBV
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228807
PNG
(CHEMBL2092901)
Show SMILES CCOC(=O)N1[C@@H](\C(=C(/O)OC(C)C)C(C)=NC1=S)c1cccc(c1)[N+]([O-])=O |r,c:15|
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n/an/a 2n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)

More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50299612
PNG
((S)-N-(3-chlorophenyl)-2-methyl-4-(5-methyl-7H-pyr...)
Show SMILES C[C@H]1CN(CCN1C(=O)Nc1cccc(Cl)c1)c1ncnc2[nH]cc(C)c12 |r|
Show InChI InChI=1S/C19H21ClN6O/c1-12-9-21-17-16(12)18(23-11-22-17)25-6-7-26(13(2)10-25)19(27)24-15-5-3-4-14(20)8-15/h3-5,8-9,11,13H,6-7,10H2,1-2H3,(H,24,27)(H,21,22,23)/t13-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting


J Med Chem 52: 6515-8 (2009)


Article DOI: 10.1021/jm901226j
BindingDB Entry DOI: 10.7270/Q2HH6K4J
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228801
PNG
(CHEMBL89049)
Show SMILES CCOC(=O)N1C(C(C(=O)OC(C)C)=C(C)NC1=O)c1cccc(c1)[N+]([O-])=O |t:13|
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n/an/a 2.60n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)

More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228811
PNG
(CHEMBL84906)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OCC)C(=S)N=C1C)c1cccc(c1Cl)[N+]([O-])=O |c:15|
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n/an/a 2.70n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)

More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50299624
PNG
((S)-N'-cyano-N-(3-(N-(2-hydroxyethyl)sulfamoyl)phe...)
Show SMILES C[C@H]1CN(CCN1C(NC#N)=Nc1cccc(c1)S(=O)(=O)NCCO)c1ncnc2[nH]cc(C)c12 |r,w:11.12|
Show InChI InChI=1S/C22H27N9O3S/c1-15-11-24-20-19(15)21(27-14-26-20)30-7-8-31(16(2)12-30)22(25-13-23)29-17-4-3-5-18(10-17)35(33,34)28-6-9-32/h3-5,10-11,14,16,28,32H,6-9,12H2,1-2H3,(H,25,29)(H,24,26,27)/t16-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting


J Med Chem 52: 6515-8 (2009)


Article DOI: 10.1021/jm901226j
BindingDB Entry DOI: 10.7270/Q2HH6K4J
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM5668
PNG
(2-amino-5-thio-substituted thiazole 45 | BMS-38703...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccc(CNC(CO)CO)cc3)s2)o1
Show InChI InChI=1S/C23H30N4O4S2/c1-23(2,3)18-10-25-20(31-18)14-32-21-11-26-22(33-21)27-19(30)8-15-4-6-16(7-5-15)9-24-17(12-28)13-29/h4-7,10-11,17,24,28-29H,8-9,12-14H2,1-3H3,(H,26,27,30)
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n/an/a 3n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...


J Med Chem 47: 1719-28 (2004)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q26971SZ
More data for this
Ligand-Target Pair
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