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Compile Data Set for Download or QSAR

Found 921 hits with Last Name = 'hill' and Initial = 'gb'   
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
Aurora kinase A


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.000600n/an/an/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
In vitro inhibition constant for Aurora-A


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.00460n/an/an/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
In vitro inhibition constant for Aurora-C


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.0180n/an/an/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
In vitro inhibition constant for Aurora-B


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.0300n/an/an/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
In vitro inhibition constant for FLT-3


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17280
PNG
(1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluo...)
Show SMILES CN1CCN=C1c1cccc(Oc2nc(Oc3cc(ccc3O)C(N)=N)c(F)c(N3CCCC(C3)C(O)=O)c2F)c1
Show InChI InChI=1S/C28H28F2N6O5/c1-35-11-9-33-25(35)16-4-2-6-18(12-16)40-26-21(29)23(36-10-3-5-17(14-36)28(38)39)22(30)27(34-26)41-20-13-15(24(31)32)7-8-19(20)37/h2,4,6-8,12-13,17,37H,3,5,9-11,14H2,1H3,(H3,31,32)(H,38,39)
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0.110 -56.3n/an/an/an/an/a7.522



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Acta Crystallogr D Biol Crystallogr 55: 1395-404 (1999)


Article DOI: 10.1107/s0907444999007350
BindingDB Entry DOI: 10.7270/Q2H1308B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17284
PNG
(2-{[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-diflu...)
Show SMILES CN(CC(O)=O)c1c(F)c(Oc2cccc(c2)C2=NCCN2C)nc(Oc2cc(ccc2O)C(N)=N)c1F
Show InChI InChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)
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0.110n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory potency was measured against human coagulation factor X


J Med Chem 41: 3557-62 (1998)


Article DOI: 10.1021/jm980280h
BindingDB Entry DOI: 10.7270/Q2KS6QPR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM17284
PNG
(2-{[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-diflu...)
Show SMILES CN(CC(O)=O)c1c(F)c(Oc2cccc(c2)C2=NCCN2C)nc(Oc2cc(ccc2O)C(N)=N)c1F
Show InChI InChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)
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0.110 -56.3n/an/an/an/an/a7.522



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Biochemistry 39: 12534-42 (2000)


Article DOI: 10.1021/bi001477q
BindingDB Entry DOI: 10.7270/Q2C827JM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM17280
PNG
(1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluo...)
Show SMILES CN1CCN=C1c1cccc(Oc2nc(Oc3cc(ccc3O)C(N)=N)c(F)c(N3CCCC(C3)C(O)=O)c2F)c1
Show InChI InChI=1S/C28H28F2N6O5/c1-35-11-9-33-25(35)16-4-2-6-18(12-16)40-26-21(29)23(36-10-3-5-17(14-36)28(38)39)22(30)27(34-26)41-20-13-15(24(31)32)7-8-19(20)37/h2,4,6-8,12-13,17,37H,3,5,9-11,14H2,1H3,(H3,31,32)(H,38,39)
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0.110 -56.3n/an/an/an/an/a7.522



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Biochemistry 39: 12534-42 (2000)


Article DOI: 10.1021/bi001477q
BindingDB Entry DOI: 10.7270/Q2C827JM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50066635
PNG
((4-{2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-3,5-difl...)
Show SMILES CN1CCN=C1c1cccc(Oc2nc(Oc3cc(ccc3O)C(N)=N)c(F)c(OC3CCN(CC(O)=O)CC3)c2F)c1
Show InChI InChI=1S/C29H30F2N6O6/c1-36-12-9-34-27(36)17-3-2-4-19(13-17)42-28-23(30)25(41-18-7-10-37(11-8-18)15-22(39)40)24(31)29(35-28)43-21-14-16(26(32)33)5-6-20(21)38/h2-6,13-14,18,38H,7-12,15H2,1H3,(H3,32,33)(H,39,40)
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0.240n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory potency was measured against human coagulation factor X


J Med Chem 41: 3557-62 (1998)


Article DOI: 10.1021/jm980280h
BindingDB Entry DOI: 10.7270/Q2KS6QPR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50066619
PNG
(({2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-3,5-difluo...)
Show SMILES CCOC(=O)CN(C)c1c(F)c(Oc2cccc(c2)C2=NCCN2C)nc(Oc2cc(ccc2O)C(N)=N)c1F
Show InChI InChI=1S/C27H28F2N6O5/c1-4-38-20(37)14-35(3)23-21(28)26(39-17-7-5-6-16(12-17)25-32-10-11-34(25)2)33-27(22(23)29)40-19-13-15(24(30)31)8-9-18(19)36/h5-9,12-13,36H,4,10-11,14H2,1-3H3,(H3,30,31)
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0.260n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory potency was measured against human coagulation factor X


J Med Chem 41: 3557-62 (1998)


Article DOI: 10.1021/jm980280h
BindingDB Entry DOI: 10.7270/Q2KS6QPR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17282
PNG
(7-({6-[(1-ethanimidoylpiperidin-4-yl)oxy]-2-methyl...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc2nc(C)n(Cc3ccc4ccc(cc4c3)C(N)=N)c2c1
Show InChI InChI=1S/C27H30N6O/c1-17(28)32-11-9-23(10-12-32)34-24-7-8-25-26(15-24)33(18(2)31-25)16-19-3-4-20-5-6-21(27(29)30)14-22(20)13-19/h3-8,13-15,23,28H,9-12,16H2,1-2H3,(H3,29,30)
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0.270 -54.1n/an/an/an/an/a7.522



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Acta Crystallogr D Biol Crystallogr 55: 1395-404 (1999)


Article DOI: 10.1107/s0907444999007350
BindingDB Entry DOI: 10.7270/Q2H1308B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17259
PNG
(3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]...)
Show SMILES CN(CCN1CCCC1)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
Show InChI InChI=1S/C26H27Cl3N4O2S/c1-32(12-13-33-10-2-3-11-33)15-17-16-36-24(23(17)29)26(35)31-22-9-6-19(28)14-21(22)25(34)30-20-7-4-18(27)5-8-20/h4-9,14,16H,2-3,10-13,15H2,1H3,(H,30,34)(H,31,35)
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0.300n/an/an/an/an/an/an/an/a



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Bioorg Med Chem 15: 2127-46 (2007)


Article DOI: 10.1016/j.bmc.2006.12.019
BindingDB Entry DOI: 10.7270/Q2MS3R1T
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50066634
PNG
((4-{2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-3,5-difl...)
Show SMILES CCOC(=O)CN1CCC(CC1)Oc1c(F)c(Oc2cccc(c2)C2=NCCN2C)nc(Oc2cc(ccc2O)C(N)=N)c1F
Show InChI InChI=1S/C31H34F2N6O6/c1-3-42-24(41)17-39-12-9-20(10-13-39)43-27-25(32)30(44-21-6-4-5-19(15-21)29-36-11-14-38(29)2)37-31(26(27)33)45-23-16-18(28(34)35)7-8-22(23)40/h4-8,15-16,20,40H,3,9-14,17H2,1-2H3,(H3,34,35)
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0.310n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory potency was measured against human coagulation factor X


J Med Chem 41: 3557-62 (1998)


Article DOI: 10.1021/jm980280h
BindingDB Entry DOI: 10.7270/Q2KS6QPR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17226
PNG
(3-chloro-N-{2-[(4-chlorophenyl)carbamoyl]-4-methyl...)
Show SMILES Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(c1)C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C23H16Cl2N2O2S/c1-13-6-11-18(17(12-13)22(28)26-15-9-7-14(24)8-10-15)27-23(29)21-20(25)16-4-2-3-5-19(16)30-21/h2-12H,1H3,(H,26,28)(H,27,29)
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0.320n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition constant against human factor Xa


Bioorg Med Chem Lett 13: 507-11 (2003)


Article DOI: 10.1016/s0960-894x(02)00938-1
BindingDB Entry DOI: 10.7270/Q21N829C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17226
PNG
(3-chloro-N-{2-[(4-chlorophenyl)carbamoyl]-4-methyl...)
Show SMILES Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(c1)C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C23H16Cl2N2O2S/c1-13-6-11-18(17(12-13)22(28)26-15-9-7-14(24)8-10-15)27-23(29)21-20(25)16-4-2-3-5-19(16)30-21/h2-12H,1H3,(H,26,28)(H,27,29)
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0.330 -53.6n/an/an/an/an/a7.522



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Bioorg Med Chem 15: 2127-46 (2007)


Article DOI: 10.1016/j.bmc.2006.12.019
BindingDB Entry DOI: 10.7270/Q2MS3R1T
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50066641
PNG
((2S,4R)-4-{2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-3...)
Show SMILES CN1CCN=C1c1cccc(Oc2nc(Oc3cc(ccc3O)C(N)=N)c(F)c(O[C@H]3CN[C@@H](C3)C(O)=O)c2F)c1
Show InChI InChI=1S/C27H26F2N6O6/c1-35-8-7-32-24(35)14-3-2-4-15(9-14)40-25-20(28)22(39-16-11-17(27(37)38)33-12-16)21(29)26(34-25)41-19-10-13(23(30)31)5-6-18(19)36/h2-6,9-10,16-17,33,36H,7-8,11-12H2,1H3,(H3,30,31)(H,37,38)/t16-,17+/m1/s1
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0.330n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory potency was measured against human coagulation factor X


J Med Chem 41: 3557-62 (1998)


Article DOI: 10.1021/jm980280h
BindingDB Entry DOI: 10.7270/Q2KS6QPR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17261
PNG
(3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]...)
Show SMILES CN(Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl)C1CCN(C)CC1
Show InChI InChI=1S/C26H27Cl3N4O2S/c1-32-11-9-20(10-12-32)33(2)14-16-15-36-24(23(16)29)26(35)31-22-8-5-18(28)13-21(22)25(34)30-19-6-3-17(27)4-7-19/h3-8,13,15,20H,9-12,14H2,1-2H3,(H,30,34)(H,31,35)
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0.380n/an/an/an/an/an/an/an/a



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Bioorg Med Chem 15: 2127-46 (2007)


Article DOI: 10.1016/j.bmc.2006.12.019
BindingDB Entry DOI: 10.7270/Q2MS3R1T
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17269
PNG
(3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]...)
Show SMILES CS(=O)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
Show InChI InChI=1S/C20H15Cl3N2O3S2/c1-30(28)10-11-9-29-18(17(11)23)20(27)25-16-7-4-13(22)8-15(16)19(26)24-14-5-2-12(21)3-6-14/h2-9H,10H2,1H3,(H,24,26)(H,25,27)
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0.400n/an/an/an/an/an/an/an/a



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Bioorg Med Chem 15: 2127-46 (2007)


Article DOI: 10.1016/j.bmc.2006.12.019
BindingDB Entry DOI: 10.7270/Q2MS3R1T
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50066623
PNG
(CHEMBL72318 | {[2-(5-Carbamimidoyl-2-hydroxy-pheno...)
Show SMILES CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(ccc3O)C(N)=N)c(F)c(N(C)CC(O)=O)c2F)c1
Show InChI InChI=1S/C24H23F2N5O6/c1-30(2)24(35)13-5-4-6-14(9-13)36-22-18(25)20(31(3)11-17(33)34)19(26)23(29-22)37-16-10-12(21(27)28)7-8-15(16)32/h4-10,32H,11H2,1-3H3,(H3,27,28)(H,33,34)
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0.410n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory potency was measured against human coagulation factor X


J Med Chem 41: 3557-62 (1998)


Article DOI: 10.1021/jm980280h
BindingDB Entry DOI: 10.7270/Q2KS6QPR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50066639
PNG
((2S,4R)-4-{2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-3...)
Show SMILES CCOC(=O)[C@@H]1C[C@H](CN1)Oc1c(F)c(Oc2cccc(c2)C2=NCCN2C)nc(Oc2cc(ccc2O)C(N)=N)c1F
Show InChI InChI=1S/C29H30F2N6O6/c1-3-40-29(39)19-13-18(14-35-19)41-24-22(30)27(42-17-6-4-5-16(11-17)26-34-9-10-37(26)2)36-28(23(24)31)43-21-12-15(25(32)33)7-8-20(21)38/h4-8,11-12,18-19,35,38H,3,9-10,13-14H2,1-2H3,(H3,32,33)/t18-,19+/m1/s1
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0.430n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory potency was measured against human coagulation factor X


J Med Chem 41: 3557-62 (1998)


Article DOI: 10.1021/jm980280h
BindingDB Entry DOI: 10.7270/Q2KS6QPR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17256
PNG
(3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]...)
Show SMILES CN(C)CCN(C)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
Show InChI InChI=1S/C24H25Cl3N4O2S/c1-30(2)10-11-31(3)13-15-14-34-22(21(15)27)24(33)29-20-9-6-17(26)12-19(20)23(32)28-18-7-4-16(25)5-8-18/h4-9,12,14H,10-11,13H2,1-3H3,(H,28,32)(H,29,33)
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0.450n/an/an/an/an/an/an/an/a



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Bioorg Med Chem 15: 2127-46 (2007)


Article DOI: 10.1016/j.bmc.2006.12.019
BindingDB Entry DOI: 10.7270/Q2MS3R1T
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50404108
PNG
(CHEMBL147645)
Show SMILES Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(c1)C(=O)Nc1ccc(Br)cc1
Show InChI InChI=1S/C23H16BrClN2O2S/c1-13-6-11-18(17(12-13)22(28)26-15-9-7-14(24)8-10-15)27-23(29)21-20(25)16-4-2-3-5-19(16)30-21/h2-12H,1H3,(H,26,28)(H,27,29)
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0.460n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition constant against human factor Xa


Bioorg Med Chem Lett 13: 507-11 (2003)


Article DOI: 10.1016/s0960-894x(02)00938-1
BindingDB Entry DOI: 10.7270/Q21N829C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17257
PNG
(3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]...)
Show SMILES CCN(CC)CCN(C)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
Show InChI InChI=1S/C26H29Cl3N4O2S/c1-4-33(5-2)13-12-32(3)15-17-16-36-24(23(17)29)26(35)31-22-11-8-19(28)14-21(22)25(34)30-20-9-6-18(27)7-10-20/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,30,34)(H,31,35)
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0.520n/an/an/an/an/an/an/an/a



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Bioorg Med Chem 15: 2127-46 (2007)


Article DOI: 10.1016/j.bmc.2006.12.019
BindingDB Entry DOI: 10.7270/Q2MS3R1T
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17227
PNG
(3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]...)
Show SMILES Clc1c(sc2ccccc12)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H13Cl3N2O2S/c23-12-5-8-14(9-6-12)26-21(28)16-11-13(24)7-10-17(16)27-22(29)20-19(25)15-3-1-2-4-18(15)30-20/h1-11H,(H,26,28)(H,27,29)
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0.600 -52.1n/an/an/an/an/a7.522



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Bioorg Med Chem 15: 2127-46 (2007)


Article DOI: 10.1016/j.bmc.2006.12.019
BindingDB Entry DOI: 10.7270/Q2MS3R1T
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17258
PNG
(3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]...)
Show SMILES CN(C)CCCN(C)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
Show InChI InChI=1S/C25H27Cl3N4O2S/c1-31(2)11-4-12-32(3)14-16-15-35-23(22(16)28)25(34)30-21-10-7-18(27)13-20(21)24(33)29-19-8-5-17(26)6-9-19/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,29,33)(H,30,34)
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0.600n/an/an/an/an/an/an/an/a



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Bioorg Med Chem 15: 2127-46 (2007)


Article DOI: 10.1016/j.bmc.2006.12.019
BindingDB Entry DOI: 10.7270/Q2MS3R1T
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17227
PNG
(3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]...)
Show SMILES Clc1c(sc2ccccc12)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H13Cl3N2O2S/c23-12-5-8-14(9-6-12)26-21(28)16-11-13(24)7-10-17(16)27-22(29)20-19(25)15-3-1-2-4-18(15)30-20/h1-11H,(H,26,28)(H,27,29)
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0.600n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition constant against human factor Xa


Bioorg Med Chem Lett 13: 507-11 (2003)


Article DOI: 10.1016/s0960-894x(02)00938-1
BindingDB Entry DOI: 10.7270/Q21N829C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50066625
PNG
(CHEMBL120438 | {4-[2-(5-Carbamimidoyl-2-hydroxy-ph...)
Show SMILES CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(ccc3O)C(N)=N)c(F)c(OC3CCN(CC(O)=O)CC3)c2F)c1
Show InChI InChI=1S/C28H29F2N5O7/c1-34(2)28(39)16-4-3-5-18(12-16)41-26-22(29)24(40-17-8-10-35(11-9-17)14-21(37)38)23(30)27(33-26)42-20-13-15(25(31)32)6-7-19(20)36/h3-7,12-13,17,36H,8-11,14H2,1-2H3,(H3,31,32)(H,37,38)
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0.650n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory potency was measured against human coagulation factor X


J Med Chem 41: 3557-62 (1998)


Article DOI: 10.1021/jm980280h
BindingDB Entry DOI: 10.7270/Q2KS6QPR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17277
PNG
((Z,Z)BABCH | 4-{[(1Z,3Z)-3-[(4-carbamimidoylphenyl...)
Show SMILES NC(=N)c1ccc(\C=C2\CCCC\C(=C\c3ccc(cc3)C(N)=N)C2=O)cc1
Show InChI InChI=1S/C23H24N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-14H,1-4H2,(H3,24,25)(H3,26,27)/b19-13-,20-14-
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0.660 -51.9n/an/an/an/an/a7.522



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Acta Crystallogr D Biol Crystallogr 55: 1395-404 (1999)


Article DOI: 10.1107/s0907444999007350
BindingDB Entry DOI: 10.7270/Q2H1308B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17277
PNG
((Z,Z)BABCH | 4-{[(1Z,3Z)-3-[(4-carbamimidoylphenyl...)
Show SMILES NC(=N)c1ccc(\C=C2\CCCC\C(=C\c3ccc(cc3)C(N)=N)C2=O)cc1
Show InChI InChI=1S/C23H24N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-14H,1-4H2,(H3,24,25)(H3,26,27)/b19-13-,20-14-
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0.660n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory potency was measured against human coagulation factor X


J Med Chem 41: 3557-62 (1998)


Article DOI: 10.1021/jm980280h
BindingDB Entry DOI: 10.7270/Q2KS6QPR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50066628
PNG
((2S,4R)-4-[2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6...)
Show SMILES CCOC(=O)[C@@H]1C[C@H](CN1)Oc1c(F)c(Oc2cccc(c2)C(=O)N(C)C)nc(Oc2cc(ccc2O)C(N)=N)c1F
Show InChI InChI=1S/C28H29F2N5O7/c1-4-39-28(38)18-12-17(13-33-18)40-23-21(29)25(41-16-7-5-6-15(10-16)27(37)35(2)3)34-26(22(23)30)42-20-11-14(24(31)32)8-9-19(20)36/h5-11,17-18,33,36H,4,12-13H2,1-3H3,(H3,31,32)/t17-,18+/m1/s1
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0.710n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory potency was measured against human coagulation factor X


J Med Chem 41: 3557-62 (1998)


Article DOI: 10.1021/jm980280h
BindingDB Entry DOI: 10.7270/Q2KS6QPR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17268
PNG
(3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]...)
Show SMILES CSCc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
Show InChI InChI=1S/C20H15Cl3N2O2S2/c1-28-9-11-10-29-18(17(11)23)20(27)25-16-7-4-13(22)8-15(16)19(26)24-14-5-2-12(21)3-6-14/h2-8,10H,9H2,1H3,(H,24,26)(H,25,27)
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0.800n/an/an/an/an/an/an/an/a



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Bioorg Med Chem 15: 2127-46 (2007)


Article DOI: 10.1016/j.bmc.2006.12.019
BindingDB Entry DOI: 10.7270/Q2MS3R1T
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17252
PNG
(3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]...)
Show SMILES CN(CCO)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
Show InChI InChI=1S/C22H20Cl3N3O3S/c1-28(8-9-29)11-13-12-32-20(19(13)25)22(31)27-18-7-4-15(24)10-17(18)21(30)26-16-5-2-14(23)3-6-16/h2-7,10,12,29H,8-9,11H2,1H3,(H,26,30)(H,27,31)
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0.800n/an/an/an/an/an/an/an/a



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Bioorg Med Chem 15: 2127-46 (2007)


Article DOI: 10.1016/j.bmc.2006.12.019
BindingDB Entry DOI: 10.7270/Q2MS3R1T
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17228
PNG
(N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-3...)
Show SMILES Cc1c(sc2ccccc12)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C23H16Cl2N2O2S/c1-13-17-4-2-3-5-20(17)30-21(13)23(29)27-19-11-8-15(25)12-18(19)22(28)26-16-9-6-14(24)7-10-16/h2-12H,1H3,(H,26,28)(H,27,29)
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0.820 -51.3n/an/an/an/an/a7.522



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Bioorg Med Chem 15: 2127-46 (2007)


Article DOI: 10.1016/j.bmc.2006.12.019
BindingDB Entry DOI: 10.7270/Q2MS3R1T
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17231
PNG
(3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]...)
Show SMILES Cc1ccc2c(Cl)c(sc2c1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C23H15Cl3N2O2S/c1-12-2-8-16-19(10-12)31-21(20(16)26)23(30)28-18-9-5-14(25)11-17(18)22(29)27-15-6-3-13(24)4-7-15/h2-11H,1H3,(H,27,29)(H,28,30)
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0.950 -51.0n/an/an/an/an/a7.522



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Bioorg Med Chem 15: 2127-46 (2007)


Article DOI: 10.1016/j.bmc.2006.12.019
BindingDB Entry DOI: 10.7270/Q2MS3R1T
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26291
PNG
(N-(3-fluorophenyl)-2-{3-[(7-{3-[(2-hydroxyethyl)(m...)
Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2cc1OCCCN(C)CCO
Show InChI InChI=1S/C26H30FN7O4/c1-34(8-9-35)7-4-10-38-23-15-21-20(14-22(23)37-2)26(29-16-28-21)31-24-12-19(32-33-24)13-25(36)30-18-6-3-5-17(27)11-18/h3,5-6,11-12,14-16,35H,4,7-10,13H2,1-2H3,(H,30,36)(H2,28,29,31,32,33)
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<1<-50.9n/an/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...


J Med Chem 50: 2213-24 (2007)


Article DOI: 10.1021/jm061335f
BindingDB Entry DOI: 10.7270/Q2GQ6W24
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26289
PNG
(N-(3-fluorophenyl)-2-{3-[(7-{3-[(2R)-2-(hydroxymet...)
Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2cc1OCCCN1CCC[C@@H]1CO
Show InChI InChI=1S/C28H32FN7O4/c1-39-24-14-22-23(15-25(24)40-10-4-9-36-8-3-7-21(36)16-37)30-17-31-28(22)33-26-12-20(34-35-26)13-27(38)32-19-6-2-5-18(29)11-19/h2,5-6,11-12,14-15,17,21,37H,3-4,7-10,13,16H2,1H3,(H,32,38)(H2,30,31,33,34,35)/t21-/m1/s1
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1 -50.9n/an/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...


J Med Chem 50: 2213-24 (2007)


Article DOI: 10.1021/jm061335f
BindingDB Entry DOI: 10.7270/Q2GQ6W24
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26288
PNG
(N-(2,3-difluorophenyl)-2-{3-[(7-{3-[4-(2-hydroxyet...)
Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCC(CCO)CC1
Show InChI InChI=1S/C30H35F2N7O4/c1-42-25-16-21-24(17-26(25)43-13-3-9-39-10-6-19(7-11-39)8-12-40)33-18-34-30(21)36-27-14-20(37-38-27)15-28(41)35-23-5-2-4-22(31)29(23)32/h2,4-5,14,16-19,40H,3,6-13,15H2,1H3,(H,35,41)(H2,33,34,36,37,38)
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<1<-50.9n/an/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...


J Med Chem 50: 2213-24 (2007)


Article DOI: 10.1021/jm061335f
BindingDB Entry DOI: 10.7270/Q2GQ6W24
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26287
PNG
(N-(2,3-difluorophenyl)-2-[3-({7-[3-(4-hydroxypiper...)
Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCC(O)CC1
Show InChI InChI=1S/C28H31F2N7O4/c1-40-23-14-19-22(15-24(23)41-11-3-8-37-9-6-18(38)7-10-37)31-16-32-28(19)34-25-12-17(35-36-25)13-26(39)33-21-5-2-4-20(29)27(21)30/h2,4-5,12,14-16,18,38H,3,6-11,13H2,1H3,(H,33,39)(H2,31,32,34,35,36)
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<1<-50.9n/an/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...


J Med Chem 50: 2213-24 (2007)


Article DOI: 10.1021/jm061335f
BindingDB Entry DOI: 10.7270/Q2GQ6W24
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26286
PNG
(N-(2,3-difluorophenyl)-2-{3-[(7-{3-[4-(2-hydroxyet...)
Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCN(CCO)CC1
Show InChI InChI=1S/C29H34F2N8O4/c1-42-24-16-20-23(17-25(24)43-13-3-6-38-7-9-39(10-8-38)11-12-40)32-18-33-29(20)35-26-14-19(36-37-26)15-27(41)34-22-5-2-4-21(30)28(22)31/h2,4-5,14,16-18,40H,3,6-13,15H2,1H3,(H,34,41)(H2,32,33,35,36,37)
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<1<-50.9n/an/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...


J Med Chem 50: 2213-24 (2007)


Article DOI: 10.1021/jm061335f
BindingDB Entry DOI: 10.7270/Q2GQ6W24
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26285
PNG
(N-(2,3-difluorophenyl)-2-{3-[(7-{3-[(2S)-2-(hydrox...)
Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCC[C@H]1CO
Show InChI InChI=1S/C28H31F2N7O4/c1-40-23-13-19-22(14-24(23)41-10-4-9-37-8-3-5-18(37)15-38)31-16-32-28(19)34-25-11-17(35-36-25)12-26(39)33-21-7-2-6-20(29)27(21)30/h2,6-7,11,13-14,16,18,38H,3-5,8-10,12,15H2,1H3,(H,33,39)(H2,31,32,34,35,36)/t18-/m0/s1
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<1<-50.9n/an/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...


J Med Chem 50: 2213-24 (2007)


Article DOI: 10.1021/jm061335f
BindingDB Entry DOI: 10.7270/Q2GQ6W24
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26284
PNG
(N-(2,3-difluorophenyl)-2-{3-[(7-{3-[(2R)-2-(hydrox...)
Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCC[C@@H]1CO
Show InChI InChI=1S/C28H31F2N7O4/c1-40-23-13-19-22(14-24(23)41-10-4-9-37-8-3-5-18(37)15-38)31-16-32-28(19)34-25-11-17(35-36-25)12-26(39)33-21-7-2-6-20(29)27(21)30/h2,6-7,11,13-14,16,18,38H,3-5,8-10,12,15H2,1H3,(H,33,39)(H2,31,32,34,35,36)/t18-/m1/s1
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1 -50.9n/an/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...


J Med Chem 50: 2213-24 (2007)


Article DOI: 10.1021/jm061335f
BindingDB Entry DOI: 10.7270/Q2GQ6W24
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26277
PNG
(N-(3,5-difluorophenyl)-2-{3-[(7-{3-[4-(hydroxymeth...)
Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cc(F)cc(F)c4)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33F2N7O4/c1-41-25-14-23-24(15-26(25)42-8-2-5-38-6-3-18(16-39)4-7-38)32-17-33-29(23)35-27-12-22(36-37-27)13-28(40)34-21-10-19(30)9-20(31)11-21/h9-12,14-15,17-18,39H,2-8,13,16H2,1H3,(H,34,40)(H2,32,33,35,36,37)
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1 -50.9n/an/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...


J Med Chem 50: 2213-24 (2007)


Article DOI: 10.1021/jm061335f
BindingDB Entry DOI: 10.7270/Q2GQ6W24
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17085
PNG
(3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]...)
Show SMILES CN1CCN(Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1
Show InChI InChI=1S/C24H23Cl3N4O2S/c1-30-8-10-31(11-9-30)13-15-14-34-22(21(15)27)24(33)29-20-7-4-17(26)12-19(20)23(32)28-18-5-2-16(25)3-6-18/h2-7,12,14H,8-11,13H2,1H3,(H,28,32)(H,29,33)
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1 -50.9n/an/an/an/an/a7.522



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Bioorg Med Chem 15: 2127-46 (2007)


Article DOI: 10.1016/j.bmc.2006.12.019
BindingDB Entry DOI: 10.7270/Q2MS3R1T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B


(Homo sapiens (Human))
BDBM26308
PNG
(4-aminopyrazole quinazoline, 8 | N-(2,3-difluoroph...)
Show SMILES OC[C@H]1CCCN1CCCOc1ccc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1
Show InChI InChI=1S/C27H29F2N7O3/c28-22-5-1-6-23(26(22)29)34-25(38)15-36-14-18(13-32-36)33-27-21-8-7-20(12-24(21)30-17-31-27)39-11-3-10-35-9-2-4-19(35)16-37/h1,5-8,12-14,17,19,37H,2-4,9-11,15-16H2,(H,34,38)(H,30,31,33)/t19-/m1/s1
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<1<-50.9n/an/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...


Bioorg Med Chem Lett 18: 1904-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.002
BindingDB Entry DOI: 10.7270/Q2BZ64C7
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26307
PNG
(4-aminopyrazole quinazoline, 7 | N-(3-fluorophenyl...)
Show SMILES OC[C@H]1CCCN1CCCOc1ccc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2c1
Show InChI InChI=1S/C27H30FN7O3/c28-19-4-1-5-20(12-19)32-26(37)16-35-15-21(14-31-35)33-27-24-8-7-23(13-25(24)29-18-30-27)38-11-3-10-34-9-2-6-22(34)17-36/h1,4-5,7-8,12-15,18,22,36H,2-3,6,9-11,16-17H2,(H,32,37)(H,29,30,33)/t22-/m1/s1
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<1<-50.9n/an/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...


Bioorg Med Chem Lett 18: 1904-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.002
BindingDB Entry DOI: 10.7270/Q2BZ64C7
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26306
PNG
(2-{4-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}-6...)
Show SMILES CCN(CCO)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC
Show InChI InChI=1S/C27H32FN7O4/c1-3-34(9-10-36)8-5-11-39-25-14-23-22(13-24(25)38-2)27(30-18-29-23)33-21-15-31-35(16-21)17-26(37)32-20-7-4-6-19(28)12-20/h4,6-7,12-16,18,36H,3,5,8-11,17H2,1-2H3,(H,32,37)(H,29,30,33)
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1 -50.9n/an/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...


Bioorg Med Chem Lett 18: 1904-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.002
BindingDB Entry DOI: 10.7270/Q2BZ64C7
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26305
PNG
(4-aminopyrazole quinazoline, 5 | N-(3-fluorophenyl...)
Show SMILES COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCC[C@@H]1CO
Show InChI InChI=1S/C28H32FN7O4/c1-39-25-12-23-24(13-26(25)40-10-4-9-35-8-3-7-22(35)17-37)30-18-31-28(23)34-21-14-32-36(15-21)16-27(38)33-20-6-2-5-19(29)11-20/h2,5-6,11-15,18,22,37H,3-4,7-10,16-17H2,1H3,(H,33,38)(H,30,31,34)/t22-/m1/s1
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1 -50.9n/an/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...


Bioorg Med Chem Lett 18: 1904-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.002
BindingDB Entry DOI: 10.7270/Q2BZ64C7
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26304
PNG
(4-aminopyrazole quinazoline, 4 | N-(2,3-difluoroph...)
Show SMILES CCN(CCO)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC
Show InChI InChI=1S/C27H31F2N7O4/c1-3-35(9-10-37)8-5-11-40-24-13-22-19(12-23(24)39-2)27(31-17-30-22)33-18-14-32-36(15-18)16-25(38)34-21-7-4-6-20(28)26(21)29/h4,6-7,12-15,17,37H,3,5,8-11,16H2,1-2H3,(H,34,38)(H,30,31,33)
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<1<-50.9n/an/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...


Bioorg Med Chem Lett 18: 1904-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.002
BindingDB Entry DOI: 10.7270/Q2BZ64C7
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26303
PNG
(4-aminopyrazole quinazoline, 3 | N-(2,3-difluoroph...)
Show SMILES COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2cc1OCCCN1CCC[C@@H]1CO
Show InChI InChI=1S/C28H31F2N7O4/c1-40-24-11-20-23(12-25(24)41-10-4-9-36-8-3-5-19(36)16-38)31-17-32-28(20)34-18-13-33-37(14-18)15-26(39)35-22-7-2-6-21(29)27(22)30/h2,6-7,11-14,17,19,38H,3-5,8-10,15-16H2,1H3,(H,35,39)(H,31,32,34)/t19-/m1/s1
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<1<-50.9n/an/an/an/an/a7.522



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...


Bioorg Med Chem Lett 18: 1904-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.002
BindingDB Entry DOI: 10.7270/Q2BZ64C7
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM26302
PNG
(N-(3-fluorophenyl)-2-{3-[(7-{3-[(2R)-2-(hydroxymet...)
Show SMILES OC[C@H]1CCCN1CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1
Show InChI InChI=1S/C27H30FN7O3/c28-18-4-1-5-19(12-18)31-26(37)14-20-13-25(34-33-20)32-27-23-8-7-22(15-24(23)29-17-30-27)38-11-3-10-35-9-2-6-21(35)16-36/h1,4-5,7-8,12-13,15,17,21,36H,2-3,6,9-11,14,16H2,(H,31,37)(H2,29,30,32,33,34)/t21-/m1/s1
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<1<-51.4n/an/an/an/an/an/a25



AstraZeneca



Assay Description
In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...


J Med Chem 50: 2213-24 (2007)


Article DOI: 10.1021/jm061335f
BindingDB Entry DOI: 10.7270/Q2GQ6W24
More data for this
Ligand-Target Pair
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