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Compile Data Set for Download or QSAR

Found 2084 hits with Last Name = 'luo' and Initial = 'c'   
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
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM25391
PNG
(CHEMBL200622 | SB-590885 | SB590885 | [2-(4-{4-[(1...)
Show SMILES CN(C)CCOc1ccc(cc1)-c1nc(c([nH]1)-c1ccc2C(CCc2c1)N=O)-c1ccncc1
Show InChI InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,24H,6,10,15-16H2,1-2H3,(H,29,30)
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0.160 -58.2n/an/an/an/an/a7.037



University of Pennsylvania



Assay Description
BRAF kinase activity was quantified using an ELISA-based MEK phosphorylation assay. IC50 values were derived from the sigmoidal dose-response curve f...


J Med Chem 51: 6121-7 (2008)


Article DOI: 10.1021/jm800539g
BindingDB Entry DOI: 10.7270/Q2BC3WVM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50101882
PNG
(CHEMBL53829 | Phosphoric acid mono-{2-[3-(3-benzyl...)
Show SMILES NC(=N)c1ccc2[nH]c(c(Cc3ccccc3)c2c1)-c1cc(CCOP(O)(O)=O)cc(Br)c1O
Show InChI InChI=1S/C24H23BrN3O5P/c25-20-12-15(8-9-33-34(30,31)32)11-19(23(20)29)22-18(10-14-4-2-1-3-5-14)17-13-16(24(26)27)6-7-21(17)28-22/h1-7,11-13,28-29H,8-10H2,(H3,26,27)(H2,30,31,32)
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0.5n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X in human plasma


Bioorg Med Chem Lett 11: 1797-800 (2001)


BindingDB Entry DOI: 10.7270/Q20K27TW
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50101871
PNG
(3-[3-(3-Benzyl-5-carbamimidoyl-1H-indol-2-yl)-5-br...)
Show SMILES NC(=N)c1ccc2[nH]c(c(Cc3ccccc3)c2c1)-c1cc(CCC(O)=O)cc(Br)c1O
Show InChI InChI=1S/C25H22BrN3O3/c26-20-12-15(6-9-22(30)31)11-19(24(20)32)23-18(10-14-4-2-1-3-5-14)17-13-16(25(27)28)7-8-21(17)29-23/h1-5,7-8,11-13,29,32H,6,9-10H2,(H3,27,28)(H,30,31)
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0.5n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X in human plasma


Bioorg Med Chem Lett 11: 1797-800 (2001)


BindingDB Entry DOI: 10.7270/Q20K27TW
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50101881
PNG
(4-[3-(3-Benzyl-5-carbamimidoyl-1H-indol-2-yl)-5-br...)
Show SMILES NC(=N)c1ccc2[nH]c(c(Cc3ccccc3)c2c1)-c1cc(CCCC(O)=O)cc(Br)c1O
Show InChI InChI=1S/C26H24BrN3O3/c27-21-13-16(7-4-8-23(31)32)12-20(25(21)33)24-19(11-15-5-2-1-3-6-15)18-14-17(26(28)29)9-10-22(18)30-24/h1-3,5-6,9-10,12-14,30,33H,4,7-8,11H2,(H3,28,29)(H,31,32)
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0.700n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X in human plasma


Bioorg Med Chem Lett 11: 1797-800 (2001)


BindingDB Entry DOI: 10.7270/Q20K27TW
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM16127
PNG
(2,2 -methanediylbis(1H-benzimidazole-6-carboximida...)
Show SMILES NC(=N)c1ccc2nc(Cc3nc4ccc(cc4[nH]3)C(N)=N)[nH]c2c1
Show InChI InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
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1 -50.9n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236039
PNG
(CHEMBL4092859)
Show SMILES COC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1COC |r|
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1.10n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL




J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50237390
PNG
(CHEMBL4099635)
Show SMILES S=C(SSC(=S)N1CCCOCC1)N1CCCOCC1
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1.10n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL




J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50237411
PNG
(CHEMBL4081635)
Show SMILES COC[C@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@@H]1COC |r|
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1.20n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL




J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM14338
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-4-nit...)
Show SMILES NC(=[NH2+])c1ccc2[nH]c(cc2c1)-c1cc(cc(-c2ccccc2)c1[O-])[N+]([O-])=O
Show InChI InChI=1S/C21H16N4O3/c22-21(23)13-6-7-18-14(8-13)9-19(24-18)17-11-15(25(27)28)10-16(20(17)26)12-4-2-1-3-5-12/h1-11,24,26H,(H3,22,23)
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1.30n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 329: 93-120 (2003)


Article DOI: 10.1016/s0022-2836(03)00399-1
BindingDB Entry DOI: 10.7270/Q2R78CGQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM92906
PNG
(CHK1 compound 1)
Show SMILES O[C@H]1CN(C[C@H]1O)C(=O)c1[nH]c2cc(NC(=O)C3C[C@H]3c3ccccc3)cc3c2c1cn[nH]c3=O |r|
Show InChI InChI=1S/C25H21N5O5/c31-19-10-30(11-20(19)32)25(35)22-17-9-26-29-24(34)16-6-13(7-18(28-22)21(16)17)27-23(33)15-8-14(15)12-4-2-1-3-5-12/h1-7,9,14-15,19-20,31-32H,8,10-11H2,(H,27,33)/t14-,15?,19-,20+/m0/s1
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1.75 -49.5n/an/an/an/an/a7.422



Pfizer



Assay Description
The inhibitors reported in this study bind to CHK1 according to a general mechanism illustrated in Scheme 1 where E, S, and I stand for enzyme, subst...


Biochemistry 48: 9823-30 (2009)


Article DOI: 10.1021/bi900258v
BindingDB Entry DOI: 10.7270/Q25M649B
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (Human))
BDBM50414944
PNG
(CHEMBL121556 | NSC-402538)
Show SMILES S=C(SSC(=S)N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C10H16N2O2S4/c15-9(11-1-5-13-6-2-11)17-18-10(16)12-3-7-14-8-4-12/h1-8H2
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1.80n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL




J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50101885
PNG
(2-[3-(3-Benzyl-5-carbamimidoyl-1H-indol-2-yl)-5-br...)
Show SMILES NC(=O)Cc1cc(Br)c(O)c(c1)-c1[nH]c2ccc(cc2c1Cc1ccccc1)C(N)=N
Show InChI InChI=1S/C24H21BrN4O2/c25-19-10-14(11-21(26)30)9-18(23(19)31)22-17(8-13-4-2-1-3-5-13)16-12-15(24(27)28)6-7-20(16)29-22/h1-7,9-10,12,29,31H,8,11H2,(H2,26,30)(H3,27,28)
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2n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X in human plasma


Bioorg Med Chem Lett 11: 1797-800 (2001)


BindingDB Entry DOI: 10.7270/Q20K27TW
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50101883
PNG
(2-[3-(3-Benzyl-5-carbamimidoyl-1H-indol-2-yl)-5-br...)
Show SMILES CN(C)C(=O)Cc1cc(Br)c(O)c(c1)-c1[nH]c2ccc(cc2c1Cc1ccccc1)C(N)=N
Show InChI InChI=1S/C26H25BrN4O2/c1-31(2)23(32)13-16-11-20(25(33)21(27)12-16)24-19(10-15-6-4-3-5-7-15)18-14-17(26(28)29)8-9-22(18)30-24/h3-9,11-12,14,30,33H,10,13H2,1-2H3,(H3,28,29)
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2n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X in human plasma


Bioorg Med Chem Lett 11: 1797-800 (2001)


BindingDB Entry DOI: 10.7270/Q20K27TW
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14352
PNG
(2-{5-[amino(iminiumyl)methyl]-6-chloro-1H-indol-2-...)
Show SMILES CN(C)C(=O)c1cc(-c2cc3cc(C(N)=[NH2+])c(Cl)cc3[nH]2)c([O-])c(c1)-c1ccccc1
Show InChI InChI=1S/C24H21ClN4O2/c1-29(2)24(31)15-9-16(13-6-4-3-5-7-13)22(30)18(10-15)21-11-14-8-17(23(26)27)19(25)12-20(14)28-21/h3-12,28,30H,1-2H3,(H3,26,27)
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2.20n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 329: 93-120 (2003)


Article DOI: 10.1016/s0022-2836(03)00399-1
BindingDB Entry DOI: 10.7270/Q2R78CGQ
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14351
PNG
(2-{5-[amino(iminiumyl)methyl]-6-chloro-1H-indol-2-...)
Show SMILES COc1cc(-c2cc3cc(C(N)=[NH2+])c(Cl)cc3[nH]2)c([O-])c(c1)-c1ccccc1
Show InChI InChI=1S/C22H18ClN3O2/c1-28-14-9-15(12-5-3-2-4-6-12)21(27)17(10-14)20-8-13-7-16(22(24)25)18(23)11-19(13)26-20/h2-11,26-27H,1H3,(H3,24,25)
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2.60n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 329: 93-120 (2003)


Article DOI: 10.1016/s0022-2836(03)00399-1
BindingDB Entry DOI: 10.7270/Q2R78CGQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50101880
PNG
(CHEMBL416127 | [3-(3-Benzyl-5-carbamimidoyl-1H-ind...)
Show SMILES COC(=O)Cc1cc(Br)c(O)c(c1)-c1[nH]c2ccc(cc2c1Cc1ccccc1)C(N)=N
Show InChI InChI=1S/C25H22BrN3O3/c1-32-22(30)12-15-10-19(24(31)20(26)11-15)23-18(9-14-5-3-2-4-6-14)17-13-16(25(27)28)7-8-21(17)29-23/h2-8,10-11,13,29,31H,9,12H2,1H3,(H3,27,28)
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3n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X in human plasma


Bioorg Med Chem Lett 11: 1797-800 (2001)


BindingDB Entry DOI: 10.7270/Q20K27TW
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50101879
PNG
(CHEMBL50924 | [3-(3-Benzyl-5-carbamimidoyl-1H-indo...)
Show SMILES NC(=N)c1ccc2[nH]c(c(Cc3ccccc3)c2c1)-c1cc(CC(O)=O)cc(Br)c1O
Show InChI InChI=1S/C24H20BrN3O3/c25-19-10-14(11-21(29)30)9-18(23(19)31)22-17(8-13-4-2-1-3-5-13)16-12-15(24(26)27)6-7-20(16)28-22/h1-7,9-10,12,28,31H,8,11H2,(H3,26,27)(H,29,30)
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3n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X in human plasma


Bioorg Med Chem Lett 11: 1797-800 (2001)


BindingDB Entry DOI: 10.7270/Q20K27TW
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14354
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-4-(di...)
Show SMILES CN(C)C(=O)c1cc(-c2cc3cc(ccc3[nH]2)C(N)=[NH2+])c([O-])c(c1)-c1ccccc1
Show InChI InChI=1S/C24H22N4O2/c1-28(2)24(30)17-11-18(14-6-4-3-5-7-14)22(29)19(12-17)21-13-16-10-15(23(25)26)8-9-20(16)27-21/h3-13,27,29H,1-2H3,(H3,25,26)
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3.20n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 329: 93-120 (2003)


Article DOI: 10.1016/s0022-2836(03)00399-1
BindingDB Entry DOI: 10.7270/Q2R78CGQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50101870
PNG
(3-(3-Benzyl-5-carbamimidoyl-1H-indol-2-yl)-5-bromo...)
Show SMILES NC(=N)c1ccc2[nH]c(c(Cc3ccccc3)c2c1)-c1cc(cc(Br)c1O)C(O)=O
Show InChI InChI=1S/C23H18BrN3O3/c24-18-11-14(23(29)30)10-17(21(18)28)20-16(8-12-4-2-1-3-5-12)15-9-13(22(25)26)6-7-19(15)27-20/h1-7,9-11,27-28H,8H2,(H3,25,26)(H,29,30)
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4n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X in human plasma


Bioorg Med Chem Lett 11: 1797-800 (2001)


BindingDB Entry DOI: 10.7270/Q20K27TW
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50414944
PNG
(CHEMBL121556 | NSC-402538)
Show SMILES S=C(SSC(=S)N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C10H16N2O2S4/c15-9(11-1-5-13-6-2-11)17-18-10(16)12-3-7-14-8-4-12/h1-8H2
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4.60n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL




J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens (Human))
BDBM16127
PNG
(2,2 -methanediylbis(1H-benzimidazole-6-carboximida...)
Show SMILES NC(=N)c1ccc2nc(Cc3nc4ccc(cc4[nH]3)C(N)=N)[nH]c2c1
Show InChI InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
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5 -46.9n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM92906
PNG
(CHK1 compound 1)
Show SMILES O[C@H]1CN(C[C@H]1O)C(=O)c1[nH]c2cc(NC(=O)C3C[C@H]3c3ccccc3)cc3c2c1cn[nH]c3=O |r|
Show InChI InChI=1S/C25H21N5O5/c31-19-10-30(11-20(19)32)25(35)22-17-9-26-29-24(34)16-6-13(7-18(28-22)21(16)17)27-23(33)15-8-14(15)12-4-2-1-3-5-12/h1-7,9,14-15,19-20,31-32H,8,10-11H2,(H,27,33)/t14-,15?,19-,20+/m0/s1
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5.14 -46.5n/an/an/an/an/a8.020



Pfizer



Assay Description
Surface plasmon resonance (SPR) biosensor binding studies were conducted using a Biacore 3000 instrument (GE Healtchare).


Biochemistry 48: 9823-30 (2009)


Article DOI: 10.1021/bi900258v
BindingDB Entry DOI: 10.7270/Q25M649B
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM16304
PNG
(2-(1H-1,3-benzodiazol-2-ylcarbonyl)-1H-1,3-benzodi...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)C(=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C16H12N6O/c17-14(18)8-5-6-11-12(7-8)22-16(21-11)13(23)15-19-9-3-1-2-4-10(9)20-15/h1-7H,(H3,17,18)(H,19,20)(H,21,22)
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5.20 -46.8n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM16303
PNG
(2-(1H-1,3-benzodiazol-2-ylmethyl)-1H-1,3-benzodiaz...)
Show SMILES NC(=N)c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1
Show InChI InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)
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5.60 -46.6n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (Human))
BDBM50236039
PNG
(CHEMBL4092859)
Show SMILES COC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1COC |r|
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7n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL




J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM13940
PNG
(2-(3-HYDROXY-PYRIDIN-2-YL)-1H-BENZOIMIDAZOLE-5-CAR...)
Show SMILES NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1ncccc1O
Show InChI InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)/p+1
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8n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals Corporation



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 307: 1451-86 (2001)


Article DOI: 10.1006/jmbi.2001.4516
BindingDB Entry DOI: 10.7270/Q2FX77PG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50115874
PNG
(2-(2-Hydroxy-3-phenoxy-phenyl)-1H-indole-5-carboxa...)
Show SMILES NC(=N)c1ccc2[nH]c(cc2c1)-c1cccc(Oc2ccccc2)c1O
Show InChI InChI=1S/C21H17N3O2/c22-21(23)13-9-10-17-14(11-13)12-18(24-17)16-7-4-8-19(20(16)25)26-15-5-2-1-3-6-15/h1-12,24-25H,(H3,22,23)
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8n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of urokinase-type plasminogen activator


Bioorg Med Chem Lett 12: 2019-22 (2002)


BindingDB Entry DOI: 10.7270/Q237782T
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50102780
PNG
(2-(2-Hydroxy-3-phenyl-phenyl)-1H-indole-5-carboxam...)
Show SMILES NC(=N)c1ccc2[nH]c(cc2c1)-c1cccc(-c2ccccc2)c1O
Show InChI InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)
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8n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Human Serine Protease Urokinase Plasminogen Activator


J Med Chem 44: 2753-71 (2001)


BindingDB Entry DOI: 10.7270/Q2RX9BC7
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14142
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-phe...)
Show SMILES NC(=[NH2+])c1ccc2[nH]c(cc2c1)-c1cccc(-c2ccccc2)c1[O-]
Show InChI InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)
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8 -45.7n/an/an/an/an/a7.422



Axys Pharmaceutical



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


Chem Biol 8: 1107-21 (2001)


BindingDB Entry DOI: 10.7270/Q2S75DKN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50102780
PNG
(2-(2-Hydroxy-3-phenyl-phenyl)-1H-indole-5-carboxam...)
Show SMILES NC(=N)c1ccc2[nH]c(cc2c1)-c1cccc(-c2ccccc2)c1O
Show InChI InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)
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8n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of human urokinase type plasminogen activator (microPa)


J Med Chem 44: 3856-71 (2001)


BindingDB Entry DOI: 10.7270/Q22R3QXR
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50237381
PNG
(CHEMBL4081482)
Show SMILES OC1CN(C1)C(=S)SSC(=S)N1CC(O)C1
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8.70n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Agonist activity against human melanocortin receptor hMC31R measured as percent cAMP accumulation at the concentration of 50 uM


J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14152
PNG
(6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-C...)
Show SMILES NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)-c1cccc(-c2ccccc2)c1O
Show InChI InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1
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9 -45.5n/an/an/an/an/a7.422



Axys Pharmaceutical



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


Chem Biol 8: 1107-21 (2001)


BindingDB Entry DOI: 10.7270/Q2S75DKN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50106240
PNG
(6-Chloro-2-(2-hydroxy-biphenyl-3-yl)-1H-indole-5-c...)
Show SMILES NC(=N)c1cc2cc([nH]c2cc1Cl)-c1cccc(-c2ccccc2)c1O
Show InChI InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)
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9n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of human urokinase type plasminogen activator (microPa)


J Med Chem 44: 3856-71 (2001)


BindingDB Entry DOI: 10.7270/Q22R3QXR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50101869
PNG
(2-[3-(3-Benzyl-5-carbamimidoyl-1H-indol-2-yl)-5-br...)
Show SMILES CC(C)(C(O)=O)c1cc(Br)c(O)c(c1)-c1[nH]c2ccc(cc2c1Cc1ccccc1)C(N)=N
Show InChI InChI=1S/C26H24BrN3O3/c1-26(2,25(32)33)16-12-19(23(31)20(27)13-16)22-18(10-14-6-4-3-5-7-14)17-11-15(24(28)29)8-9-21(17)30-22/h3-9,11-13,30-31H,10H2,1-2H3,(H3,28,29)(H,32,33)
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10n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X in human plasma


Bioorg Med Chem Lett 11: 1797-800 (2001)


BindingDB Entry DOI: 10.7270/Q20K27TW
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50101867
PNG
(3-Benzyl-2-[3-bromo-2-hydroxy-5-(2H-tetrazol-5-yl)...)
Show SMILES NC(=N)c1ccc2[nH]c(c(Cc3ccccc3)c2c1)-c1cc(cc(Br)c1O)-c1nnn[nH]1
Show InChI InChI=1S/C23H18BrN7O/c24-18-11-14(23-28-30-31-29-23)10-17(21(18)32)20-16(8-12-4-2-1-3-5-12)15-9-13(22(25)26)6-7-19(15)27-20/h1-7,9-11,27,32H,8H2,(H3,25,26)(H,28,29,30,31)
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10n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X in human plasma


Bioorg Med Chem Lett 11: 1797-800 (2001)


BindingDB Entry DOI: 10.7270/Q20K27TW
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50115868
PNG
(2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZO...)
Show SMILES C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(F)c(cc3[nH]2)C(N)=N)c1O
Show InChI InChI=1S/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,27H,2-3,5,7H2,1H3,(H3,23,24)(H,25,26)/t11-,17-/m0/s1
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11n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of urokinase-type plasminogen activator


Bioorg Med Chem Lett 12: 2019-22 (2002)


BindingDB Entry DOI: 10.7270/Q237782T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM17786
PNG
((4S)-4-(2-amino-6-phenoxy-3,4-dihydroquinazolin-3-...)
Show SMILES CN(C1CCCCC1)C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N |r,c:38|
Show InChI InChI=1S/C31H42N4O2/c1-34(25-13-7-3-8-14-25)30(36)20-19-29(23-11-5-2-6-12-23)35-22-24-21-27(17-18-28(24)33-31(35)32)37-26-15-9-4-10-16-26/h4,9-10,15-18,21,23,25,29H,2-3,5-8,11-14,19-20,22H2,1H3,(H2,32,33)/t29-/m0/s1
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11 -45.0n/an/an/an/an/a5.022



Johnson & Johnson Pharmaceutical



Assay Description
BACE-1 activity was measured at pH 5 using the FS1 FRET substrate. Compounds were preincubated with recombinant BACE-1 for 20 min before adding subst...


J Med Chem 50: 4261-4 (2007)


Article DOI: 10.1021/jm0705408
BindingDB Entry DOI: 10.7270/Q24M92T2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin


(Bos taurus (bovine))
BDBM14142
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-phe...)
Show SMILES NC(=[NH2+])c1ccc2[nH]c(cc2c1)-c1cccc(-c2ccccc2)c1[O-]
Show InChI InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)
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11 -45.0n/an/an/an/an/a7.4522



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 329: 93-120 (2003)


Article DOI: 10.1016/s0022-2836(03)00399-1
BindingDB Entry DOI: 10.7270/Q2R78CGQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14149
PNG
(6-fluoro-2-(2-hydroxy-3-{[(1S,2S)-2-methylcyclohex...)
Show SMILES C[C@H]1CCCC[C@@H]1Oc1cccc(-c2cc3cc(C(N)=N)c(F)cc3[nH]2)c1O |r|
Show InChI InChI=1S/C22H24FN3O2/c1-12-5-2-3-7-19(12)28-20-8-4-6-14(21(20)27)18-10-13-9-15(22(24)25)16(23)11-17(13)26-18/h4,6,8-12,19,26-27H,2-3,5,7H2,1H3,(H3,24,25)/t12-,19-/m0/s1
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11 -45.0n/an/an/an/an/a7.422



Axys Pharmaceutical



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


Chem Biol 8: 1107-21 (2001)


BindingDB Entry DOI: 10.7270/Q2S75DKN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14152
PNG
(6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-C...)
Show SMILES NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)-c1cccc(-c2ccccc2)c1O
Show InChI InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1
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13n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 329: 93-120 (2003)


Article DOI: 10.1016/s0022-2836(03)00399-1
BindingDB Entry DOI: 10.7270/Q2R78CGQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM14338
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-4-nit...)
Show SMILES NC(=[NH2+])c1ccc2[nH]c(cc2c1)-c1cc(cc(-c2ccccc2)c1[O-])[N+]([O-])=O
Show InChI InChI=1S/C21H16N4O3/c22-21(23)13-6-7-18-14(8-13)9-19(24-18)17-11-15(25(27)28)10-16(20(17)26)12-4-2-1-3-5-12/h1-11,24,26H,(H3,22,23)
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13n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 329: 93-120 (2003)


Article DOI: 10.1016/s0022-2836(03)00399-1
BindingDB Entry DOI: 10.7270/Q2R78CGQ
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (Human))
BDBM50237390
PNG
(CHEMBL4099635)
Show SMILES S=C(SSC(=S)N1CCCOCC1)N1CCCOCC1
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13n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL




J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM14335
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-4-chl...)
Show SMILES NC(=[NH2+])c1ccc2[nH]c(cc2c1)-c1cc(Cl)cc(-c2ccccc2)c1[O-]
Show InChI InChI=1S/C21H16ClN3O/c22-15-10-16(12-4-2-1-3-5-12)20(26)17(11-15)19-9-14-8-13(21(23)24)6-7-18(14)25-19/h1-11,25-26H,(H3,23,24)
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13n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 329: 93-120 (2003)


Article DOI: 10.1016/s0022-2836(03)00399-1
BindingDB Entry DOI: 10.7270/Q2R78CGQ
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM14337
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-4-met...)
Show SMILES COc1cc(-c2cc3cc(ccc3[nH]2)C(N)=[NH2+])c([O-])c(c1)-c1ccccc1
Show InChI InChI=1S/C22H19N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,1H3,(H3,23,24)
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14n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 329: 93-120 (2003)


Article DOI: 10.1016/s0022-2836(03)00399-1
BindingDB Entry DOI: 10.7270/Q2R78CGQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50102790
PNG
(2-(2-Hydroxy-5-nitro-biphenyl-3-yl)-1H-indole-5-ca...)
Show SMILES NC(=N)c1ccc2[nH]c(cc2c1)-c1cc(cc(c1O)-c1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C21H16N4O3/c22-21(23)13-6-7-18-14(8-13)9-19(24-18)17-11-15(25(27)28)10-16(20(17)26)12-4-2-1-3-5-12/h1-11,24,26H,(H3,22,23)
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14n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 2753-71 (2001)


BindingDB Entry DOI: 10.7270/Q2RX9BC7
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14152
PNG
(6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-C...)
Show SMILES NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)-c1cccc(-c2ccccc2)c1O
Show InChI InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1
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14n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
BindingDB Entry DOI: 10.7270/Q2V40SF3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin


(Bos taurus (bovine))
BDBM14329
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-4-met...)
Show SMILES Cc1cc(-c2cc3cc(ccc3[nH]2)C(N)=[NH2+])c([O-])c(c1)-c1ccccc1
Show InChI InChI=1S/C22H19N3O/c1-13-9-17(14-5-3-2-4-6-14)21(26)18(10-13)20-12-16-11-15(22(23)24)7-8-19(16)25-20/h2-12,25-26H,1H3,(H3,23,24)
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15 -44.2n/an/an/an/an/a7.622



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 329: 93-120 (2003)


Article DOI: 10.1016/s0022-2836(03)00399-1
BindingDB Entry DOI: 10.7270/Q2R78CGQ
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14150
PNG
(APC-11417 | CA-12 | CRA-11417 | {amino[6-fluoro-2-...)
Show SMILES NC(=[NH2+])c1cc2cc([nH]c2cc1F)-c1cccc(-c2ccccc2)c1O
Show InChI InChI=1S/C21H16FN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1
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16n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
BindingDB Entry DOI: 10.7270/Q2V40SF3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13940
PNG
(2-(3-HYDROXY-PYRIDIN-2-YL)-1H-BENZOIMIDAZOLE-5-CAR...)
Show SMILES NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1ncccc1O
Show InChI InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)/p+1
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17n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals Corporation



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 307: 1451-86 (2001)


Article DOI: 10.1006/jmbi.2001.4516
BindingDB Entry DOI: 10.7270/Q2FX77PG
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM14481
PNG
(CA-23 | [amino({5-[(3,4-dihydroxynaphthalene-2-)am...)
Show SMILES [#7]\[#6](-[#7])=[#7+]/c1ccc(-[#7]-[#6](=O)-c2cc3ccccc3c(-[#8])c2-[#8])cn1
Show InChI InChI=1S/C17H15N5O3/c18-17(19)22-13-6-5-10(8-20-13)21-16(25)12-7-9-3-1-2-4-11(9)14(23)15(12)24/h1-8,23-24H,(H,21,25)(H4,18,19,20,22)/p+1
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17n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
BindingDB Entry DOI: 10.7270/Q2V40SF3
More data for this
Ligand-Target Pair
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