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PubMed code 12672248

Compile data set for download or QSAR
Found 50 hits of Enzyme Inhibition Constant Data   
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
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM2681
PNG
(3-{1-[3-(dimethylamino)propyl]-1H-indol-3-yl}-4-(1...)
Show SMILES CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2cn(C)c3ccccc23)c2ccccc12 |t:9|
Show InChI InChI=1S/C26H26N4O2/c1-28(2)13-8-14-30-16-20(18-10-5-7-12-22(18)30)24-23(25(31)27-26(24)32)19-15-29(3)21-11-6-4-9-17(19)21/h4-7,9-12,15-16H,8,13-14H2,1-3H3,(H,27,31,32)
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n/an/a 20n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C alpha


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM3175
PNG
(3-[1-[3-(Amidinothio)propyl]-3-indolyl]-4-(1-methy...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12 |t:4|
Show InChI InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
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n/an/a 33n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C alpha


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 50n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein kinase N2


(Homo sapiens (Human))
BDBM14029
PNG
((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...)
Show SMILES [H][C@@]1(CC[C@@]([H])(CC1)C(=O)Nc1ccncc1)[C@@H](C)N |r,wU:4.4,1.18,17.20,wD:4.8,1.0,(1.92,.41,;1.06,-.86,;-.27,-1.63,;-1.61,-.86,;-1.61,.68,;-1.61,2.22,;-.27,1.45,;1.06,.68,;-2.94,1.45,;-2.94,2.99,;-4.27,.68,;-5.61,1.45,;-5.61,2.99,;-6.94,3.76,;-8.28,2.99,;-8.28,1.45,;-6.94,.68,;2.6,-.86,;3.37,.47,;3.37,-2.2,)|
Show InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
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n/an/a 600n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C related kinase 2 (PRK2)


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50126829
PNG
((E)-1-(6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl...)
Show SMILES CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)C=Cc3ccccc3)c2O)c1O |w:26.26,c:16|
Show InChI InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3
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n/an/a 700n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM14029
PNG
((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...)
Show SMILES [H][C@@]1(CC[C@@]([H])(CC1)C(=O)Nc1ccncc1)[C@@H](C)N |r,wU:4.4,1.18,17.20,wD:4.8,1.0,(1.92,.41,;1.06,-.86,;-.27,-1.63,;-1.61,-.86,;-1.61,.68,;-1.61,2.22,;-.27,1.45,;1.06,.68,;-2.94,1.45,;-2.94,2.99,;-4.27,.68,;-5.61,1.45,;-5.61,2.99,;-6.94,3.76,;-8.28,2.99,;-8.28,1.45,;-6.94,.68,;2.6,-.86,;3.37,.47,;3.37,-2.2,)|
Show InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
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n/an/a 700n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase ROCK2 (ROCKII)


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50108771
PNG
(2'-amino-3'-methoxyflavone | 2-(2-Amino-3-methoxy-...)
Show SMILES COc1cccc(c1N)-c1cc(=O)c2ccccc2o1
Show InChI InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase 1 (COX-1)


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Protein kinase N1


(Homo sapiens (Human))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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n/an/a 1.70E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C related kinase 1 (PRK1)


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM50336799
PNG
(5,5',5''-[1,3,6-naphthalenetriyltris(sulfonylimino...)
Show SMILES Cc1ccc(cc1NC(=O)c1cccc(NC(=O)Nc2cccc(c2)C(=O)Nc2cc(ccc2C)C(=O)Nc2ccc(c3cc(cc(c23)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)c1)C(=O)Nc1ccc(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
Show InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA-DNA dependent protein kinase (DNA-PK)


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM15234
PNG
((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15|
Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Smooth muscle myosin light chain kinase (mMLCK)


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM14027
PNG
(5-(1,4-diazepan-1-ylsulfonyl)isoquinoline | 5-(1,4...)
Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
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n/an/a 1.90E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase ROCK2 (ROCKII)


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase-activated protein kinase 5


(Homo sapiens (Human))
BDBM50126829
PNG
((E)-1-(6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl...)
Show SMILES CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)C=Cc3ccccc3)c2O)c1O |w:26.26,c:16|
Show InChI InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3
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n/an/a 1.90E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of p38-regulated activated kinase (PRAK)


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Prostaglandin G/H synthase 1 (COX-1)


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50108771
PNG
(2'-amino-3'-methoxyflavone | 2-(2-Amino-3-methoxy-...)
Show SMILES COc1cccc(c1N)-c1cc(=O)c2ccccc2o1
Show InChI InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Mitogen activated protein kinase kinase 1 (MKK1)


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50023867
PNG
(INDIRUBIN | Indirubin)
Show SMILES Oc1[nH]c2ccccc2c1C1=Nc2ccccc2C1=O |t:12|
Show InChI InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,18,20H
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n/an/a 2.20E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 2 (CDK2)


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Protein kinase C (PKC)


(Homo sapiens (Human))
BDBM2581
PNG
(3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^...)
Show SMILES O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
Show InChI InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)
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n/an/a 2.45E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM50126829
PNG
((E)-1-(6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl...)
Show SMILES CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)C=Cc3ccccc3)c2O)c1O |w:26.26,c:16|
Show InChI InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C delta (PKCdelta)


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))
BDBM50027095
PNG
(CHEMBL36450 | SC-68376)
Show SMILES Cc1nc(c(o1)-c1ccncc1)-c1ccccc1
Show InChI InChI=1S/C15H12N2O/c1-11-17-14(12-5-3-2-4-6-12)15(18-11)13-7-9-16-10-8-13/h2-10H,1H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 6.00E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM2581
PNG
(3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^...)
Show SMILES O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
Show InChI InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens (Human))
BDBM2581
PNG
(3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^...)
Show SMILES O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
Show InChI InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Chymotrypsinogen from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens (Human))
BDBM50111589
PNG
(2-[(3,5-diiodo-4-oxidophenyl)(3,5-diiodo-4-oxocycl...)
Show SMILES [#8-]-[#6](=O)-c1ccccc1\[#6](=[#6]-1\[#6]=[#6](I)-[#6](=O)-[#6](I)=[#6]-1)-c1cc(I)c(-[#8-])c(I)c1 |c:18,t:12|
Show InChI InChI=1S/C20H10I4O4/c21-13-5-9(6-14(22)18(13)25)17(10-7-15(23)19(26)16(24)8-10)11-3-1-2-4-12(11)20(27)28/h1-8,25H,(H,27,28)/p-2
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n/an/a 1.10E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Chymotrypsinogen from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50072147
PNG
((2Z,3Z)-2,3-bis(amino(2-aminophenylthio)methylene)...)
Show SMILES Nc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1N
Show InChI InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2
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n/an/a 1.30E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Mitogen activated protein kinase kinase 1 (MKK1)


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens (Human))
BDBM50111604
PNG
(3-[(4-Phenoxy-phenylamino)-methylene]-3H-isobenzof...)
Show SMILES Oc1oc(\C=N\c2ccc(Oc3ccccc3)cc2)c2ccccc12
Show InChI InChI=1S/C21H15NO3/c23-21-19-9-5-4-8-18(19)20(25-21)14-22-15-10-12-17(13-11-15)24-16-6-2-1-3-7-16/h1-14,23H/b22-14+
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n/an/a 1.50E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Chymotrypsinogen from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50023867
PNG
(INDIRUBIN | Indirubin)
Show SMILES Oc1[nH]c2ccccc2c1C1=Nc2ccccc2C1=O |t:12|
Show InChI InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,18,20H
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n/an/a 1.80E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Src tyrosine kinase


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens (Human))
BDBM3175
PNG
(3-[1-[3-(Amidinothio)propyl]-3-indolyl]-4-(1-methy...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12 |t:4|
Show InChI InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Chymotrypsinogen from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens (Human))
BDBM50126829
PNG
((E)-1-(6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl...)
Show SMILES CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)C=Cc3ccccc3)c2O)c1O |w:26.26,c:16|
Show InChI InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3
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n/an/a 2.50E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Chymotrypsinogen from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50111589
PNG
(2-[(3,5-diiodo-4-oxidophenyl)(3,5-diiodo-4-oxocycl...)
Show SMILES [#8-]-[#6](=O)-c1ccccc1\[#6](=[#6]-1\[#6]=[#6](I)-[#6](=O)-[#6](I)=[#6]-1)-c1cc(I)c(-[#8-])c(I)c1 |c:18,t:12|
Show InChI InChI=1S/C20H10I4O4/c21-13-5-9(6-14(22)18(13)25)17(10-7-15(23)19(26)16(24)8-10)11-3-1-2-4-12(11)20(27)28/h1-8,25H,(H,27,28)/p-2
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n/an/a 2.50E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50111591
PNG
(4-[2-(2,4-Difluoro-phenylamino)-thiazol-4-yl]-benz...)
Show SMILES Oc1ccc(cc1O)-c1csc(Nc2ccc(F)cc2F)n1
Show InChI InChI=1S/C15H10F2N2O2S/c16-9-2-3-11(10(17)6-9)18-15-19-12(7-22-15)8-1-4-13(20)14(21)5-8/h1-7,20-21H,(H,18,19)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens (Human))
BDBM50111585
PNG
(4-(4-Bromo-phenylazo)-phenol | 4-bromophenylazophe...)
Show SMILES Oc1ccc(cc1)N=Nc1ccc(Br)cc1 |w:8.9|
Show InChI InChI=1S/C12H9BrN2O/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(16)8-6-11/h1-8,16H
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n/an/a 2.50E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Chymotrypsinogen from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM2581
PNG
(3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^...)
Show SMILES O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
Show InChI InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)
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n/an/a 2.57E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase A


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50310357
PNG
(CHEMBL599552 | indigo)
Show SMILES O=C1C(Nc2ccccc12)=C1Nc2ccccc2C1=O |w:2.2|
Show InChI InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H
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n/an/a 2.80E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Src tyrosine kinase


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Protein kinase C (PKC)


(Homo sapiens (Human))
BDBM50336799
PNG
(5,5',5''-[1,3,6-naphthalenetriyltris(sulfonylimino...)
Show SMILES Cc1ccc(cc1NC(=O)c1cccc(NC(=O)Nc2cccc(c2)C(=O)Nc2cc(ccc2C)C(=O)Nc2ccc(c3cc(cc(c23)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)c1)C(=O)Nc1ccc(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
Show InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
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n/an/a 2.90E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C (PKC)


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50023867
PNG
(INDIRUBIN | Indirubin)
Show SMILES Oc1[nH]c2ccccc2c1C1=Nc2ccccc2C1=O |t:12|
Show InChI InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,18,20H
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n/an/a 3.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50111585
PNG
(4-(4-Bromo-phenylazo)-phenol | 4-bromophenylazophe...)
Show SMILES Oc1ccc(cc1)N=Nc1ccc(Br)cc1 |w:8.9|
Show InChI InChI=1S/C12H9BrN2O/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(16)8-6-11/h1-8,16H
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n/an/a 3.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM3175
PNG
(3-[1-[3-(Amidinothio)propyl]-3-indolyl]-4-(1-methy...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12 |t:4|
Show InChI InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
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n/an/a 4.50E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 5


(Homo sapiens (Human))
BDBM50072147
PNG
((2Z,3Z)-2,3-bis(amino(2-aminophenylthio)methylene)...)
Show SMILES Nc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1N
Show InChI InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2
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n/an/a 5.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of p38-regulated activated kinase (Protein kinase PRAK)


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50126827
PNG
(4-(1-Hydroxy-naphthalen-2-ylazo)-naphthalene-1-sul...)
Show SMILES Oc1c(ccc2ccccc12)N=Nc1ccc(c2ccccc12)S([O-])(=O)=O |w:11.12|
Show InChI InChI=1S/C20H14N2O4S/c23-20-14-6-2-1-5-13(14)9-10-18(20)22-21-17-11-12-19(27(24,25)26)16-8-4-3-7-15(16)17/h1-12,23H,(H,24,25,26)/p-1
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n/an/a 5.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50310357
PNG
(CHEMBL599552 | indigo)
Show SMILES O=C1C(Nc2ccccc12)=C1Nc2ccccc2C1=O |w:2.2|
Show InChI InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H
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n/an/a 6.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50310357
PNG
(CHEMBL599552 | indigo)
Show SMILES O=C1C(Nc2ccccc12)=C1Nc2ccccc2C1=O |w:2.2|
Show InChI InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H
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n/an/a 7.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 2 (CDK2)


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens (Human))
BDBM50310357
PNG
(CHEMBL599552 | indigo)
Show SMILES O=C1C(Nc2ccccc12)=C1Nc2ccccc2C1=O |w:2.2|
Show InChI InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H
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n/an/a 9.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Chymotrypsinogen from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens (Human))
BDBM50126827
PNG
(4-(1-Hydroxy-naphthalen-2-ylazo)-naphthalene-1-sul...)
Show SMILES Oc1c(ccc2ccccc12)N=Nc1ccc(c2ccccc12)S([O-])(=O)=O |w:11.12|
Show InChI InChI=1S/C20H14N2O4S/c23-20-14-6-2-1-5-13(14)9-10-18(20)22-21-17-11-12-19(27(24,25)26)16-8-4-3-7-15(16)17/h1-12,23H,(H,24,25,26)/p-1
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n/an/a 9.00E+4n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Chymotrypsinogen from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens (Human))
BDBM50023867
PNG
(INDIRUBIN | Indirubin)
Show SMILES Oc1[nH]c2ccccc2c1C1=Nc2ccccc2C1=O |t:12|
Show InChI InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,18,20H
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n/an/a 1.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Chymotrypsinogen from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 1.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Chymotrypsinogen from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens (Human))
BDBM50111591
PNG
(4-[2-(2,4-Difluoro-phenylamino)-thiazol-4-yl]-benz...)
Show SMILES Oc1ccc(cc1O)-c1csc(Nc2ccc(F)cc2F)n1
Show InChI InChI=1S/C15H10F2N2O2S/c16-9-2-3-11(10(17)6-9)18-15-19-12(7-22-15)8-1-4-13(20)14(21)5-8/h1-7,20-21H,(H,18,19)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Chymotrypsinogen from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50072147
PNG
((2Z,3Z)-2,3-bis(amino(2-aminophenylthio)methylene)...)
Show SMILES Nc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1N
Show InChI InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2
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n/an/a 1.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM50111604
PNG
(3-[(4-Phenoxy-phenylamino)-methylene]-3H-isobenzof...)
Show SMILES Oc1oc(\C=N\c2ccc(Oc3ccccc3)cc2)c2ccccc12
Show InChI InChI=1S/C21H15NO3/c23-21-19-9-5-4-8-18(19)20(25-21)14-22-15-10-12-17(13-11-15)24-16-6-2-1-3-7-16/h1-14,23H/b22-14+
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n/an/a 1.20E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens (Human))
BDBM50072147
PNG
((2Z,3Z)-2,3-bis(amino(2-aminophenylthio)methylene)...)
Show SMILES Nc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1N
Show InChI InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2
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n/an/a 1.20E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Chymotrypsinogen from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens (Human))
BDBM2681
PNG
(3-{1-[3-(dimethylamino)propyl]-1H-indol-3-yl}-4-(1...)
Show SMILES CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2cn(C)c3ccccc23)c2ccccc12 |t:9|
Show InChI InChI=1S/C26H26N4O2/c1-28(2)13-8-14-30-16-20(18-10-5-7-12-22(18)30)24-23(25(31)27-26(24)32)19-15-29(3)21-11-6-4-9-17(19)21/h4-7,9-12,15-16H,8,13-14H2,1-3H3,(H,27,31,32)
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n/an/a 2.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Chymotrypsinogen from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
Malate dehydrogenase


(Thermus thermophilus)
BDBM2681
PNG
(3-{1-[3-(dimethylamino)propyl]-1H-indol-3-yl}-4-(1...)
Show SMILES CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2cn(C)c3ccccc23)c2ccccc12 |t:9|
Show InChI InChI=1S/C26H26N4O2/c1-28(2)13-8-14-30-16-20(18-10-5-7-12-22(18)30)24-23(25(31)27-26(24)32)19-15-29(3)21-11-6-4-9-17(19)21/h4-7,9-12,15-16H,8,13-14H2,1-3H3,(H,27,31,32)
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n/an/a>4.00E+5n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus


J Med Chem 46: 1478-83 (2003)


Article DOI: 10.1021/jm020427b
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%