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Compile Data Set for Download or QSAR

Found 211 hits from BASF Bioresearch Corporation   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Caspase-3


(Homo sapiens (human))
BDBM10320
PNG
((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
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15n/an/an/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Evaluated for the dissociation constant for the inhibition of caspase-3


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-7


(Homo sapiens (human))
BDBM10320
PNG
((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
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47n/an/an/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Evaluated for kinetic dissociation constant (kon) for the inhibition of caspase-7


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091584
PNG
(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)c1ncc(o1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C29H30Cl2N4O8/c1-15(2)24(35-29(41)42-14-17-8-5-4-6-9-17)27(40)33-16(3)26(39)34-20(12-22(36)37)25(38)28-32-13-21(43-28)23-18(30)10-7-11-19(23)31/h4-11,13,15-16,20,24H,12,14H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)(H,36,37)/t16-,20-,24-/m0/s1
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160n/an/an/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091587
PNG
(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)c1ncc(o1)-c1ccccc1
Show InChI InChI=1S/C29H32N4O8/c1-17(2)24(33-29(39)40-16-19-10-6-4-7-11-19)27(38)31-18(3)26(37)32-21(14-23(34)35)25(36)28-30-15-22(41-28)20-12-8-5-9-13-20/h4-13,15,17-18,21,24H,14,16H2,1-3H3,(H,31,38)(H,32,37)(H,33,39)(H,34,35)/t18-,21-,24-/m0/s1
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240n/an/an/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091565
PNG
(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)c1ncc(o1)-c1ccccc1Cl
Show InChI InChI=1S/C29H31ClN4O8/c1-16(2)24(34-29(40)41-15-18-9-5-4-6-10-18)27(39)32-17(3)26(38)33-21(13-23(35)36)25(37)28-31-14-22(42-28)19-11-7-8-12-20(19)30/h4-12,14,16-17,21,24H,13,15H2,1-3H3,(H,32,39)(H,33,38)(H,34,40)(H,35,36)/t17-,21-,24-/m0/s1
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260n/an/an/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091582
PNG
(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C29H33N5O7/c1-17(2)24(34-29(40)41-16-19-10-6-4-7-11-19)28(39)31-18(3)27(38)33-21(14-23(35)36)25(37)26-30-15-22(32-26)20-12-8-5-9-13-20/h4-13,15,17-18,21,24H,14,16H2,1-3H3,(H,30,32)(H,31,39)(H,33,38)(H,34,40)(H,35,36)/t18-,21-,24-/m0/s1
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6.30E+3n/an/an/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091571
PNG
(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)c1ncc[nH]1
Show InChI InChI=1S/C23H29N5O7/c1-13(2)18(28-23(34)35-12-15-7-5-4-6-8-15)22(33)26-14(3)21(32)27-16(11-17(29)30)19(31)20-24-9-10-25-20/h4-10,13-14,16,18H,11-12H2,1-3H3,(H,24,25)(H,26,33)(H,27,32)(H,28,34)(H,29,30)/t14-,16-,18-/m0/s1
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8.80E+3n/an/an/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091583
PNG
(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)c1nccs1
Show InChI InChI=1S/C23H28N4O7S/c1-13(2)18(27-23(33)34-12-15-7-5-4-6-8-15)21(32)25-14(3)20(31)26-16(11-17(28)29)19(30)22-24-9-10-35-22/h4-10,13-14,16,18H,11-12H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,28,29)/t14-,16-,18-/m0/s1
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1.00E+4n/an/an/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091578
PNG
(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)c1ncco1
Show InChI InChI=1S/C23H28N4O8/c1-13(2)18(27-23(33)35-12-15-7-5-4-6-8-15)21(32)25-14(3)20(31)26-16(11-17(28)29)19(30)22-24-9-10-34-22/h4-10,13-14,16,18H,11-12H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,28,29)/t14-,16-,18-/m0/s1
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1.30E+4n/an/an/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091563
PNG
(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)c1cocn1
Show InChI InChI=1S/C23H28N4O8/c1-13(2)19(27-23(33)35-10-15-7-5-4-6-8-15)22(32)25-14(3)21(31)26-16(9-18(28)29)20(30)17-11-34-12-24-17/h4-8,11-14,16,19H,9-10H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,28,29)/t14-,16-,19-/m0/s1
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1.40E+4n/an/an/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091581
PNG
(3-(2-{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)NC(CC(O)=O)C(=O)CNS(=O)(=O)CC12CCC(CC1=O)C2(O)O
Show InChI InChI=1S/C34H47N5O15S/c1-17(2)29(39-30(48)22(8-9-27(44)45)37-31(49)24(36-18(3)40)12-19-4-6-21(41)7-5-19)32(50)38-23(14-28(46)47)25(42)15-35-55(53,54)16-33-11-10-20(13-26(33)43)34(33,51)52/h4-7,17,20,22-24,29,35,41,51-52H,8-16H2,1-3H3,(H,36,40)(H,37,49)(H,38,50)(H,39,48)(H,44,45)(H,46,47)/t20?,22-,23?,24-,29-,33?/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091567
PNG
(3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo-2H-...)
Show SMILES CC[C@@H](C(=O)NC(CC(O)=O)C(=O)CNCCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C33H34N4O6/c1-2-28(32(42)36-27(20-30(39)40)29(38)21-34-17-16-22-9-4-3-5-10-22)37-18-8-13-26(33(37)43)35-31(41)25-15-14-23-11-6-7-12-24(23)19-25/h3-15,18-19,27-28,34H,2,16-17,20-21H2,1H3,(H,35,41)(H,36,42)(H,39,40)/t27?,28-/m0/s1
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n/an/a 0.370n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091575
PNG
(5-(7,7-Dimethyl-2-oxo-bicyclo[2.2.1]hept-1-ylmetha...)
Show SMILES CC(C)[C@H](CC(=O)NCCc1cn(C)c2ccccc12)C(=O)NC(CC(O)=O)C(=O)CNS(=O)(=O)CC12CCC(CC1=O)C2(C)C
Show InChI InChI=1S/C33H46N4O8S/c1-20(2)24(15-29(40)34-13-11-21-18-37(5)26-9-7-6-8-23(21)26)31(43)36-25(16-30(41)42)27(38)17-35-46(44,45)19-33-12-10-22(14-28(33)39)32(33,3)4/h6-9,18,20,22,24-25,35H,10-17,19H2,1-5H3,(H,34,40)(H,36,43)(H,41,42)/t22?,24-,25?,33?/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091566
PNG
(3-(2-{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16?,18-,20-/m0/s1
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n/an/a 0.760n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Dissociation constant for inhibition of caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092241
PNG
(7-tert-Butyl-5-[4-(4-methoxy-phenoxy)-phenyl]-7H-p...)
Show SMILES COc1ccc(Oc2ccc(cc2)-c2cn(c3ncnc(N)c23)C(C)(C)C)cc1
Show InChI InChI=1S/C23H24N4O2/c1-23(2,3)27-13-19(20-21(24)25-14-26-22(20)27)15-5-7-17(8-6-15)29-18-11-9-16(28-4)10-12-18/h5-14H,1-4H3,(H2,24,25,26)
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n/an/a<1n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase (catalytic domain)


Bioorg Med Chem Lett 10: 2171-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00442-x
BindingDB Entry DOI: 10.7270/Q2DB813K
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092228
PNG
(4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrim...)
Show SMILES Nc1ncnc2n(cc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCCC1
Show InChI InChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)
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n/an/a<1n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase (catalytic domain)


Bioorg Med Chem Lett 10: 2171-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00442-x
BindingDB Entry DOI: 10.7270/Q2DB813K
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091569
PNG
(3-{[9-(2-Fluoro-benzoylamino)-6,10-dioxo-octahydro...)
Show SMILES OC(=O)C[C@H](NC(=O)C1CCCN2N1C(=O)C(CCC2=O)NC(=O)c1ccccc1F)C=O
Show InChI InChI=1S/C21H23FN4O7/c22-14-5-2-1-4-13(14)19(31)24-15-7-8-17(28)25-9-3-6-16(26(25)21(15)33)20(32)23-12(11-27)10-18(29)30/h1-2,4-5,11-12,15-16H,3,6-10H2,(H,23,32)(H,24,31)(H,29,30)/t12-,15?,16?/m0/s1
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n/an/a 1n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Dissociation constant for inhibition of caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092224
PNG
(3-[4-Amino-5-(4-phenoxy-phenyl)-pyrrolo[2,3-d]pyri...)
Show SMILES Nc1ncnc2n(cc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCC(O)C1
Show InChI InChI=1S/C23H22N4O2/c24-22-21-20(13-27(23(21)26-14-25-22)16-8-9-17(28)12-16)15-6-10-19(11-7-15)29-18-4-2-1-3-5-18/h1-7,10-11,13-14,16-17,28H,8-9,12H2,(H2,24,25,26)
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n/an/a<1n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase at 5 uM ATP


Bioorg Med Chem Lett 10: 2167-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00441-8
BindingDB Entry DOI: 10.7270/Q2J38RTH
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092232
PNG
(2-[4-Amino-5-(4-phenoxy-phenyl)-pyrrolo[2,3-d]pyri...)
Show SMILES Nc1ncnc2n(cc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCCC1O
Show InChI InChI=1S/C23H22N4O2/c24-22-21-18(13-27(23(21)26-14-25-22)19-7-4-8-20(19)28)15-9-11-17(12-10-15)29-16-5-2-1-3-6-16/h1-3,5-6,9-14,19-20,28H,4,7-8H2,(H2,24,25,26)
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n/an/a<1n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase at 5 uM ATP


Bioorg Med Chem Lett 10: 2167-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00441-8
BindingDB Entry DOI: 10.7270/Q2J38RTH
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092249
PNG
(4-[4-(4-Amino-7-tert-butyl-7H-pyrrolo[2,3-d]pyrimi...)
Show SMILES CC(C)(C)n1cc(-c2ccc(Oc3ccc(O)cc3)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C22H22N4O2/c1-22(2,3)26-12-18(19-20(23)24-13-25-21(19)26)14-4-8-16(9-5-14)28-17-10-6-15(27)7-11-17/h4-13,27H,1-3H3,(H2,23,24,25)
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n/an/a<1n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase (catalytic domain)


Bioorg Med Chem Lett 10: 2171-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00442-x
BindingDB Entry DOI: 10.7270/Q2DB813K
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092233
PNG
(7-Isopropyl-5-(4-phenoxy-phenyl)-7H-pyrrolo[2,3-d]...)
Show SMILES CC(C)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C21H20N4O/c1-14(2)25-12-18(19-20(22)23-13-24-21(19)25)15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h3-14H,1-2H3,(H2,22,23,24)
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n/an/a<1n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase at 5 uM ATP


Bioorg Med Chem Lett 10: 2167-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00441-8
BindingDB Entry DOI: 10.7270/Q2J38RTH
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092224
PNG
(3-[4-Amino-5-(4-phenoxy-phenyl)-pyrrolo[2,3-d]pyri...)
Show SMILES Nc1ncnc2n(cc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCC(O)C1
Show InChI InChI=1S/C23H22N4O2/c24-22-21-20(13-27(23(21)26-14-25-22)16-8-9-17(28)12-16)15-6-10-19(11-7-15)29-18-4-2-1-3-5-18/h1-7,10-11,13-14,16-17,28H,8-9,12H2,(H2,24,25,26)
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n/an/a<1n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase at 5 uM ATP


Bioorg Med Chem Lett 10: 2167-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00441-8
BindingDB Entry DOI: 10.7270/Q2J38RTH
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092233
PNG
(7-Isopropyl-5-(4-phenoxy-phenyl)-7H-pyrrolo[2,3-d]...)
Show SMILES CC(C)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C21H20N4O/c1-14(2)25-12-18(19-20(22)23-13-24-21(19)25)15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h3-14H,1-2H3,(H2,22,23,24)
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n/an/a<1n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase (catalytic domain)


Bioorg Med Chem Lett 10: 2171-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00442-x
BindingDB Entry DOI: 10.7270/Q2DB813K
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092228
PNG
(4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrim...)
Show SMILES Nc1ncnc2n(cc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCCC1
Show InChI InChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)
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n/an/a<1n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase at 5 uM ATP


Bioorg Med Chem Lett 10: 2167-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00441-8
BindingDB Entry DOI: 10.7270/Q2J38RTH
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091580
PNG
(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COc1cc2ccccc2cc1C(N)=O
Show InChI InChI=1S/C32H36N4O9/c1-18(2)28(36-32(43)45-16-20-9-5-4-6-10-20)31(42)34-19(3)30(41)35-24(15-27(38)39)25(37)17-44-26-14-22-12-8-7-11-21(22)13-23(26)29(33)40/h4-14,18-19,24,28H,15-17H2,1-3H3,(H2,33,40)(H,34,42)(H,35,41)(H,36,43)(H,38,39)/t19-,24?,28-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091572
PNG
(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COC(=O)CCc1ccccc1
Show InChI InChI=1S/C30H37N3O9/c1-19(2)27(33-30(40)42-17-22-12-8-5-9-13-22)29(39)31-20(3)28(38)32-23(16-25(35)36)24(34)18-41-26(37)15-14-21-10-6-4-7-11-21/h4-13,19-20,23,27H,14-18H2,1-3H3,(H,31,39)(H,32,38)(H,33,40)(H,35,36)/t20-,23?,27-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092228
PNG
(4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrim...)
Show SMILES Nc1ncnc2n(cc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCCC1
Show InChI InChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)
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n/an/a 2n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase (catalytic domain)


Bioorg Med Chem Lett 10: 2171-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00442-x
BindingDB Entry DOI: 10.7270/Q2DB813K
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091576
PNG
(4-Benzooxazol-2-yl-3-{2-[(2-benzoylamino-3-methyl-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N(CC(=O)NC(CC(O)=O)C(=O)c1nc2ccccc2o1)C1Cc2ccccc2C1
Show InChI InChI=1S/C34H34N4O7/c1-20(2)30(37-32(43)21-10-4-3-5-11-21)34(44)38(24-16-22-12-6-7-13-23(22)17-24)19-28(39)35-26(18-29(40)41)31(42)33-36-25-14-8-9-15-27(25)45-33/h3-15,20,24,26,30H,16-19H2,1-2H3,(H,35,39)(H,37,43)(H,40,41)/t26?,30-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091579
PNG
(3-[(1-{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propi...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N1CC(O)C[C@H]1C(=O)NC(CC(O)=O)C=O
Show InChI InChI=1S/C25H34N4O9/c1-13(2)22(28-23(36)19(26-14(3)31)8-15-4-6-17(32)7-5-15)25(38)29-11-18(33)10-20(29)24(37)27-16(12-30)9-21(34)35/h4-7,12-13,16,18-20,22,32-33H,8-11H2,1-3H3,(H,26,31)(H,27,37)(H,28,36)(H,34,35)/t16?,18?,19-,20-,22-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Dissociation constant for inhibition of caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092226
PNG
(4-[4-Amino-5-(4-phenoxy-phenyl)-pyrrolo[2,3-d]pyri...)
Show SMILES Nc1ncnc2n(cc(-c3ccc(Oc4ccccc4)cc3)c12)C1CC(O)C(O)C1
Show InChI InChI=1S/C23H22N4O3/c24-22-21-18(14-6-8-17(9-7-14)30-16-4-2-1-3-5-16)12-27(23(21)26-13-25-22)15-10-19(28)20(29)11-15/h1-9,12-13,15,19-20,28-29H,10-11H2,(H2,24,25,26)
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n/an/a<2n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase catalytic domain at 5 uM ATP


Bioorg Med Chem Lett 10: 2167-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00441-8
BindingDB Entry DOI: 10.7270/Q2J38RTH
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092225
PNG
(7-tert-Butyl-5-(4-phenoxy-phenyl)-7H-pyrrolo[2,3-d...)
Show SMILES CC(C)(C)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C22H22N4O/c1-22(2,3)26-13-18(19-20(23)24-14-25-21(19)26)15-9-11-17(12-10-15)27-16-7-5-4-6-8-16/h4-14H,1-3H3,(H2,23,24,25)
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n/an/a 2n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.


Bioorg Med Chem Lett 10: 2171-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00442-x
BindingDB Entry DOI: 10.7270/Q2DB813K
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092228
PNG
(4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrim...)
Show SMILES Nc1ncnc2n(cc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCCC1
Show InChI InChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)
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n/an/a 2n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase catalytic domain at 1 mM ATP


Bioorg Med Chem Lett 10: 2167-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00441-8
BindingDB Entry DOI: 10.7270/Q2J38RTH
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092225
PNG
(7-tert-Butyl-5-(4-phenoxy-phenyl)-7H-pyrrolo[2,3-d...)
Show SMILES CC(C)(C)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C22H22N4O/c1-22(2,3)26-13-18(19-20(23)24-14-25-21(19)26)15-9-11-17(12-10-15)27-16-7-5-4-6-8-16/h4-14H,1-3H3,(H2,23,24,25)
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n/an/a 2n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase catalytic domain at 5 uM ATP


Bioorg Med Chem Lett 10: 2167-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00441-8
BindingDB Entry DOI: 10.7270/Q2J38RTH
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092256
PNG
(2-[4-(4-Amino-7-isopropyl-7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES CC(C)n1cc(-c2ccc(Oc3ccccc3C#N)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C22H19N5O/c1-14(2)27-12-18(20-21(24)25-13-26-22(20)27)15-7-9-17(10-8-15)28-19-6-4-3-5-16(19)11-23/h3-10,12-14H,1-2H3,(H2,24,25,26)
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n/an/a<3n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.


Bioorg Med Chem Lett 10: 2171-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00442-x
BindingDB Entry DOI: 10.7270/Q2DB813K
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092244
PNG
(5-[4-(4-Amino-phenoxy)-phenyl]-7-tert-butyl-7H-pyr...)
Show SMILES CC(C)(C)n1cc(-c2ccc(Oc3ccc(N)cc3)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C22H23N5O/c1-22(2,3)27-12-18(19-20(24)25-13-26-21(19)27)14-4-8-16(9-5-14)28-17-10-6-15(23)7-11-17/h4-13H,23H2,1-3H3,(H2,24,25,26)
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n/an/a<3n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.


Bioorg Med Chem Lett 10: 2171-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00442-x
BindingDB Entry DOI: 10.7270/Q2DB813K
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092236
PNG
(CHEMBL71541 | {2-[4-(4-Amino-7-isopropyl-7H-pyrrol...)
Show SMILES CC(C)n1cc(-c2ccc(Oc3ccccc3CO)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C22H22N4O2/c1-14(2)26-11-18(20-21(23)24-13-25-22(20)26)15-7-9-17(10-8-15)28-19-6-4-3-5-16(19)12-27/h3-11,13-14,27H,12H2,1-2H3,(H2,23,24,25)
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n/an/a<3n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase (catalytic domain)


Bioorg Med Chem Lett 10: 2171-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00442-x
BindingDB Entry DOI: 10.7270/Q2DB813K
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092240
PNG
(5-[4-(3-Amino-phenoxy)-phenyl]-7-tert-butyl-7H-pyr...)
Show SMILES CC(C)(C)n1cc(-c2ccc(Oc3cccc(N)c3)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C22H23N5O/c1-22(2,3)27-12-18(19-20(24)25-13-26-21(19)27)14-7-9-16(10-8-14)28-17-6-4-5-15(23)11-17/h4-13H,23H2,1-3H3,(H2,24,25,26)
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n/an/a<3n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase (catalytic domain)


Bioorg Med Chem Lett 10: 2171-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00442-x
BindingDB Entry DOI: 10.7270/Q2DB813K
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092254
PNG
(7-Isopropyl-5-[4-(2-nitro-phenoxy)-phenyl]-7H-pyrr...)
Show SMILES CC(C)n1cc(-c2ccc(Oc3ccccc3[N+]([O-])=O)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C21H19N5O3/c1-13(2)25-11-16(19-20(22)23-12-24-21(19)25)14-7-9-15(10-8-14)29-18-6-4-3-5-17(18)26(27)28/h3-13H,1-2H3,(H2,22,23,24)
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n/an/a<3n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase (catalytic domain)


Bioorg Med Chem Lett 10: 2171-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00442-x
BindingDB Entry DOI: 10.7270/Q2DB813K
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092243
PNG
(CHEMBL70034 | {4-[4-(4-Amino-7-isopropyl-7H-pyrrol...)
Show SMILES CC(C)n1cc(-c2ccc(Oc3ccc(CO)cc3)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C22H22N4O2/c1-14(2)26-11-19(20-21(23)24-13-25-22(20)26)16-5-9-18(10-6-16)28-17-7-3-15(12-27)4-8-17/h3-11,13-14,27H,12H2,1-2H3,(H2,23,24,25)
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n/an/a<3n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.


Bioorg Med Chem Lett 10: 2171-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00442-x
BindingDB Entry DOI: 10.7270/Q2DB813K
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092248
PNG
(4-Amino-7-cyclopentyl-5-(4-phenoxy-phenyl)-7H-pyrr...)
Show SMILES Nc1ncnc2n(C3CCCC3)c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c12
Show InChI InChI=1S/C24H21N5O/c25-14-20-21(16-10-12-19(13-11-16)30-18-8-2-1-3-9-18)22-23(26)27-15-28-24(22)29(20)17-6-4-5-7-17/h1-3,8-13,15,17H,4-7H2,(H2,26,27,28)
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n/an/a 4n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase (catalytic domain)


Bioorg Med Chem Lett 10: 2171-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00442-x
BindingDB Entry DOI: 10.7270/Q2DB813K
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092226
PNG
(4-[4-Amino-5-(4-phenoxy-phenyl)-pyrrolo[2,3-d]pyri...)
Show SMILES Nc1ncnc2n(cc(-c3ccc(Oc4ccccc4)cc3)c12)C1CC(O)C(O)C1
Show InChI InChI=1S/C23H22N4O3/c24-22-21-18(14-6-8-17(9-7-14)30-16-4-2-1-3-5-16)12-27(23(21)26-13-25-22)15-10-19(28)20(29)11-15/h1-9,12-13,15,19-20,28-29H,10-11H2,(H2,24,25,26)
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n/an/a 5n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase catalytic domain at 5 uM ATP


Bioorg Med Chem Lett 10: 2167-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00441-8
BindingDB Entry DOI: 10.7270/Q2J38RTH
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092235
PNG
(5-[4-(2-Amino-phenoxy)-phenyl]-7-isopropyl-7H-pyrr...)
Show SMILES CC(C)n1cc(-c2ccc(Oc3ccccc3N)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C21H21N5O/c1-13(2)26-11-16(19-20(23)24-12-25-21(19)26)14-7-9-15(10-8-14)27-18-6-4-3-5-17(18)22/h3-13H,22H2,1-2H3,(H2,23,24,25)
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n/an/a 5n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 microM ATP.


Bioorg Med Chem Lett 10: 2171-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00442-x
BindingDB Entry DOI: 10.7270/Q2DB813K
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092224
PNG
(3-[4-Amino-5-(4-phenoxy-phenyl)-pyrrolo[2,3-d]pyri...)
Show SMILES Nc1ncnc2n(cc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCC(O)C1
Show InChI InChI=1S/C23H22N4O2/c24-22-21-20(13-27(23(21)26-14-25-22)16-8-9-17(28)12-16)15-6-10-19(11-7-15)29-18-4-2-1-3-5-18/h1-7,10-11,13-14,16-17,28H,8-9,12H2,(H2,24,25,26)
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n/an/a 5n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase at 1 mM ATP


Bioorg Med Chem Lett 10: 2167-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00441-8
BindingDB Entry DOI: 10.7270/Q2J38RTH
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092239
PNG
(7-Cyclopentyl-5-[4-(2-methoxy-phenoxy)-phenyl]-7H-...)
Show SMILES COc1ccccc1Oc1ccc(cc1)-c1cn(C2CCCC2)c2ncnc(N)c12
Show InChI InChI=1S/C24H24N4O2/c1-29-20-8-4-5-9-21(20)30-18-12-10-16(11-13-18)19-14-28(17-6-2-3-7-17)24-22(19)23(25)26-15-27-24/h4-5,8-15,17H,2-3,6-7H2,1H3,(H2,25,26,27)
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n/an/a 6n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 microM ATP.


Bioorg Med Chem Lett 10: 2171-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00442-x
BindingDB Entry DOI: 10.7270/Q2DB813K
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092234
PNG
(2-[4-(4-Amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrim...)
Show SMILES Nc1ncnc2n(cc(-c3ccc(Oc4ccccc4O)cc3)c12)C1CCCC1
Show InChI InChI=1S/C23H22N4O2/c24-22-21-18(13-27(16-5-1-2-6-16)23(21)26-14-25-22)15-9-11-17(12-10-15)29-20-8-4-3-7-19(20)28/h3-4,7-14,16,28H,1-2,5-6H2,(H2,24,25,26)
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n/an/a 8n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 microM ATP.


Bioorg Med Chem Lett 10: 2171-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00442-x
BindingDB Entry DOI: 10.7270/Q2DB813K
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092231
PNG
((4-Phenoxy-phenyl)-quinazolin-4-yl-amine | CHEMBL3...)
Show SMILES N(c1ccc(Oc2ccccc2)cc1)c1ncnc2ccccc12
Show InChI InChI=1S/C20H15N3O/c1-2-6-16(7-3-1)24-17-12-10-15(11-13-17)23-20-18-8-4-5-9-19(18)21-14-22-20/h1-14H,(H,21,22,23)
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n/an/a<8n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase at 1 mM ATP


Bioorg Med Chem Lett 10: 2167-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00441-8
BindingDB Entry DOI: 10.7270/Q2J38RTH
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092232
PNG
(2-[4-Amino-5-(4-phenoxy-phenyl)-pyrrolo[2,3-d]pyri...)
Show SMILES Nc1ncnc2n(cc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCCC1O
Show InChI InChI=1S/C23H22N4O2/c24-22-21-18(13-27(23(21)26-14-25-22)19-7-4-8-20(19)28)15-9-11-17(12-10-15)29-16-5-2-1-3-6-16/h1-3,5-6,9-14,19-20,28H,4,7-8H2,(H2,24,25,26)
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n/an/a<8n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase catalytic domain at 5 uM ATP


Bioorg Med Chem Lett 10: 2167-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00441-8
BindingDB Entry DOI: 10.7270/Q2J38RTH
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091586
PNG
(4-(2-{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)NC(CCC(O)=O)C=O
Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(24(36)25-14(3)22(34)27-17(12-29)7-10-20(32)33)28-23(35)19(26-15(4)30)11-16-5-8-18(31)9-6-16/h5-6,8-9,12-14,17,19,21,31H,7,10-11H2,1-4H3,(H,25,36)(H,26,30)(H,27,34)(H,28,35)(H,32,33)/t14-,17?,19-,21-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Dissociation constant for inhibition of caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50091561
PNG
(3-(2-{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C32H41N5O9/c1-18(2)27(37-30(44)25(35-20(4)38)16-22-10-12-23(39)13-11-22)31(45)34-19(3)29(43)36-24(17-26(40)41)28(42)32(46)33-15-14-21-8-6-5-7-9-21/h5-13,18-19,24-25,27,39H,14-17H2,1-4H3,(H,33,46)(H,34,45)(H,35,38)(H,36,43)(H,37,44)(H,40,41)/t19-,24-,25-,27-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Dissociation constant for inhibition of caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50092233
PNG
(7-Isopropyl-5-(4-phenoxy-phenyl)-7H-pyrrolo[2,3-d]...)
Show SMILES CC(C)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C21H20N4O/c1-14(2)25-12-18(19-20(22)23-13-24-21(19)25)15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h3-14H,1-2H3,(H2,22,23,24)
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n/an/a 10n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 microM ATP.


Bioorg Med Chem Lett 10: 2171-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00442-x
BindingDB Entry DOI: 10.7270/Q2DB813K
More data for this
Ligand-Target Pair
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