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Compile Data Set for Download or QSAR

Found 1832 hits with Last Name = 'vulpetti' and Initial = 'a'   
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
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259423
PNG
(US9512084, 22)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCCN1C(=O)C=C
Show InChI InChI=1S/C29H29F2N5O3/c1-3-25(37)36-10-4-5-20(36)14-39-27-26(33-15-34-28(27)32)22-12-19(30)13-24(16(22)2)35-29(38)21-9-8-18(11-23(21)31)17-6-7-17/h3,8-9,11-13,15,17,20H,1,4-7,10,14H2,2H3,(H,35,38)(H2,32,33,34)/t20-/m0/s1
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n/an/a<0.100n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7167
PNG
(3-(4-sulfamoylphenyl)-3,4,10,11-tetraazatricyclo[7...)
Show SMILES NC(=O)c1nn(-c2ccc(cc2)S(N)(=O)=O)c2c1ccc1[nH]ncc21
Show InChI InChI=1S/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7H,(H2,16,22)(H,18,19)(H2,17,23,24)
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n/an/a 0.300n/an/an/an/a7.422



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259427
PNG
(US9512084, 26)
Show SMILES CO[C@@H]1C[C@@H](COc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(cc3F)C3CC3)c2C)N(C1)C(=O)C=C
Show InChI InChI=1S/C30H31F2N5O4/c1-4-26(38)37-13-21(40-3)12-20(37)14-41-28-27(34-15-35-29(28)33)23-10-19(31)11-25(16(23)2)36-30(39)22-8-7-18(9-24(22)32)17-5-6-17/h4,7-11,15,17,20-21H,1,5-6,12-14H2,2-3H3,(H,36,39)(H2,33,34,35)/t20-,21+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259425
PNG
(US9512084, 24)
Show SMILES Nc1ncnc(c1OC[C@@H]1CCCN1C(=O)C=C)-c1cc(F)cc(N2CCc3cc(ccc3C2=O)C2CC2)c1CO
Show InChI InChI=1S/C31H32FN5O4/c1-2-27(39)36-10-3-4-22(36)16-41-29-28(34-17-35-30(29)33)24-13-21(32)14-26(25(24)15-38)37-11-9-20-12-19(18-5-6-18)7-8-23(20)31(37)40/h2,7-8,12-14,17-18,22,38H,1,3-6,9-11,15-16H2,(H2,33,34,35)/t22-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307546
PNG
(CHEMBL598401 | Ethyl 4-[(3-Carbamoyl-1-methyl-4,5-...)
Show SMILES CCOC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O
Show InChI InChI=1S/C25H34N8O4/c1-3-37-25(36)33-10-6-15(7-11-33)23(35)32-12-8-17(9-13-32)28-24-27-14-16-4-5-18-20(22(26)34)30-31(2)21(18)19(16)29-24/h14-15,17H,3-13H2,1-2H3,(H2,26,34)(H,27,28,29)
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n/an/a 1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM31541
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 24)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1
Show InChI InChI=1S/C22H26N8O/c1-28-8-10-30(11-9-28)16-5-3-4-15(12-16)25-22-24-13-14-6-7-17-19(21(23)31)27-29(2)20(17)18(14)26-22/h3-5,12-13H,6-11H2,1-2H3,(H2,23,31)(H,24,25,26)
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n/an/a 1n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259404
PNG
(US9512084, 3)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC1CN(C1)C(=O)C#C
Show InChI InChI=1S/C27H23F2N5O3/c1-3-23(35)34-11-18(12-34)37-25-24(31-13-32-26(25)30)20-9-17(28)10-22(14(20)2)33-27(36)19-7-6-16(8-21(19)29)15-4-5-15/h1,6-10,13,15,18H,4-5,11-12H2,2H3,(H,33,36)(H2,30,31,32)
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259407
PNG
(US9512084, 6)
Show SMILES CN(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C
Show InChI InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259415
PNG
(US9512084, 14)
Show SMILES CCN(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C
Show InChI InChI=1S/C28H29F2N5O3/c1-4-24(36)35(5-2)10-11-38-26-25(32-15-33-27(26)31)21-13-19(29)14-23(16(21)3)34-28(37)20-9-8-18(12-22(20)30)17-6-7-17/h4,8-9,12-15,17H,1,5-7,10-11H2,2-3H3,(H,34,37)(H2,31,32,33)
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259416
PNG
(US9512084, 15)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OCCN(CCF)C(=O)C=C
Show InChI InChI=1S/C28H28F3N5O3/c1-3-24(37)36(9-8-29)10-11-39-26-25(33-15-34-27(26)32)21-13-19(30)14-23(16(21)2)35-28(38)20-7-6-18(12-22(20)31)17-4-5-17/h3,6-7,12-15,17H,1,4-5,8-11H2,2H3,(H,35,38)(H2,32,33,34)
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259419
PNG
(US9512084, 18)
Show SMILES CC#CC(=O)N[C@@H](C)COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C
Show InChI InChI=1S/C28H27F2N5O3/c1-4-5-24(36)34-15(2)13-38-26-25(32-14-33-27(26)31)21-11-19(29)12-23(16(21)3)35-28(37)20-9-8-18(10-22(20)30)17-6-7-17/h8-12,14-15,17H,6-7,13H2,1-3H3,(H,34,36)(H,35,37)(H2,31,32,33)/t15-/m0/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259424
PNG
(US9512084, 23)
Show SMILES CC#CC(=O)N1CCC[C@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C
Show InChI InChI=1S/C30H29F2N5O3/c1-3-5-26(38)37-11-4-6-21(37)15-40-28-27(34-16-35-29(28)33)23-13-20(31)14-25(17(23)2)36-30(39)22-10-9-19(12-24(22)32)18-7-8-18/h9-10,12-14,16,18,21H,4,6-8,11,15H2,1-2H3,(H,36,39)(H2,33,34,35)/t21-/m0/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259426
PNG
(US9512084, 25)
Show SMILES CN(CCOc1c(N)ncnc1-c1cc(F)cc(N2CCc3cc(ccc3C2=O)C2CC2)c1CO)C(=O)C=C
Show InChI InChI=1S/C29H30FN5O4/c1-3-25(37)34(2)10-11-39-27-26(32-16-33-28(27)31)22-13-20(30)14-24(23(22)15-36)35-9-8-19-12-18(17-4-5-17)6-7-21(19)29(35)38/h3,6-7,12-14,16-17,36H,1,4-5,8-11,15H2,2H3,(H2,31,32,33)
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259429
PNG
(US9512084, 28)
Show SMILES CO[C@@H]1C[C@@H](COc2c(N)ncnc2-c2cc(F)cc(N3CCc4cc(ccc4C3=O)C3CC3)c2CO)N(C1)C(=O)C=C
Show InChI InChI=1S/C32H34FN5O5/c1-3-28(40)38-14-23(42-2)13-22(38)16-43-30-29(35-17-36-31(30)34)25-11-21(33)12-27(26(25)15-39)37-9-8-20-10-19(18-4-5-18)6-7-24(20)32(37)41/h3,6-7,10-12,17-18,22-23,39H,1,4-5,8-9,13-16H2,2H3,(H2,34,35,36)/t22-,23+/m0/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259434
PNG
(US9512084, 33)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCN1C(=O)C=C
Show InChI InChI=1S/C28H27F2N5O3/c1-3-24(36)35-9-8-19(35)13-38-26-25(32-14-33-27(26)31)21-11-18(29)12-23(15(21)2)34-28(37)20-7-6-17(10-22(20)30)16-4-5-16/h3,6-7,10-12,14,16,19H,1,4-5,8-9,13H2,2H3,(H,34,37)(H2,31,32,33)/t19-/m0/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259440
PNG
(US9512084, 39)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1C[C@H](CN1C(=O)C=C)C#N
Show InChI InChI=1S/C30H28F2N6O3/c1-3-26(39)38-13-17(12-33)8-21(38)14-41-28-27(35-15-36-29(28)34)23-10-20(31)11-25(16(23)2)37-30(40)22-7-6-19(9-24(22)32)18-4-5-18/h3,6-7,9-11,15,17-18,21H,1,4-5,8,13-14H2,2H3,(H,37,40)(H2,34,35,36)/t17-,21-/m0/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM200756
PNG
(US9233111, 1)
Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cc(F)cc(NC(=O)c2ccc(cc2)C2(F)CC2)c1C
Show InChI InChI=1S/C31H30F2N6O2/c1-18-23(14-22(32)15-25(18)37-29(40)20-4-6-21(7-5-20)31(33)10-11-31)27-24-16-26(36-28(24)35-17-34-27)19-8-12-39(13-9-19)30(41)38(2)3/h4-8,14-17H,9-13H2,1-3H3,(H,37,40)(H,34,35,36)
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NOVARTIS AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM200783
PNG
(US9233111, 17)
Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cccc(NC(=O)c2ccc(cc2)C2CC2)c1CO
Show InChI InChI=1S/C31H32N6O3/c1-36(2)31(40)37-14-12-21(13-15-37)27-16-24-28(32-18-33-29(24)34-27)23-4-3-5-26(25(23)17-38)35-30(39)22-10-8-20(9-11-22)19-6-7-19/h3-5,8-12,16,18-19,38H,6-7,13-15,17H2,1-2H3,(H,35,39)(H,32,33,34)
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NOVARTIS AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50400274
PNG
(CHEMBL2180765 | US9085555, 373)
Show SMILES NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCC#N)ccc12
Show InChI InChI=1S/C25H22ClFN6O4/c26-17-3-1-2-13(22(17)27)11-30-23(34)21-9-14-8-20(14)33(21)25(36)31-18-12-32(24(29)35)19-5-4-15(10-16(18)19)37-7-6-28/h1-5,10,12,14,20-21H,7-9,11H2,(H2,29,35)(H,30,34)(H,31,36)/t14-,20-,21+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7177
PNG
(3-(4-methanesulfonylphenyl)-3,4,10,11-tetraazatric...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(C(N)=O)c2ccc3[nH]ncc3c12
Show InChI InChI=1S/C16H13N5O3S/c1-25(23,24)10-4-2-9(3-5-10)21-15-11(14(20-21)16(17)22)6-7-13-12(15)8-18-19-13/h2-8H,1H3,(H2,17,22)(H,18,19)
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n/an/a 1n/an/an/an/a7.422



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307543
PNG
(1-Methyl-8-{[1-(methylsulfonyl)piperidin-4-yl]amin...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)C4CCN(CC4)S(C)(=O)=O)nc3-c12
Show InChI InChI=1S/C23H32N8O4S/c1-29-20-17(19(28-29)21(24)32)4-3-15-13-25-23(27-18(15)20)26-16-7-9-30(10-8-16)22(33)14-5-11-31(12-6-14)36(2,34)35/h13-14,16H,3-12H2,1-2H3,(H2,24,32)(H,25,26,27)
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n/an/a 1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307535
PNG
(8-[(1-Acetylpiperidin-4-yl)amino]-1-methyl-4,5-dih...)
Show SMILES CC(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O
Show InChI InChI=1S/C18H23N7O2/c1-10(26)25-7-5-12(6-8-25)21-18-20-9-11-3-4-13-15(17(19)27)23-24(2)16(13)14(11)22-18/h9,12H,3-8H2,1-2H3,(H2,19,27)(H,20,21,22)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM31539
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 22)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)cc1
Show InChI InChI=1S/C22H26N8O/c1-28-9-11-30(12-10-28)16-6-4-15(5-7-16)25-22-24-13-14-3-8-17-19(21(23)31)27-29(2)20(17)18(14)26-22/h4-7,13H,3,8-12H2,1-2H3,(H2,23,31)(H,24,25,26)
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n/an/a 2n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259402
PNG
(US9512084, 1)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC1CN(C1)C(=O)C=C
Show InChI InChI=1S/C27H25F2N5O3/c1-3-23(35)34-11-18(12-34)37-25-24(31-13-32-26(25)30)20-9-17(28)10-22(14(20)2)33-27(36)19-7-6-16(8-21(19)29)15-4-5-15/h3,6-10,13,15,18H,1,4-5,11-12H2,2H3,(H,33,36)(H2,30,31,32)
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259409
PNG
(US9512084, 8)
Show SMILES CN(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C#C
Show InChI InChI=1S/C27H25F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h1,7-8,11-14,16H,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259422
PNG
(US9512084, 21)
Show SMILES CN(CCCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C
Show InChI InChI=1S/C28H29F2N5O3/c1-4-24(36)35(3)10-5-11-38-26-25(32-15-33-27(26)31)21-13-19(29)14-23(16(21)2)34-28(37)20-9-8-18(12-22(20)30)17-6-7-17/h4,8-9,12-15,17H,1,5-7,10-11H2,2-3H3,(H,34,37)(H2,31,32,33)
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259432
PNG
(US9512084, 31)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1C[C@@H](F)CN1C(=O)C=C
Show InChI InChI=1S/C29H28F3N5O3/c1-3-25(38)37-12-19(31)9-20(37)13-40-27-26(34-14-35-28(27)33)22-10-18(30)11-24(15(22)2)36-29(39)21-7-6-17(8-23(21)32)16-4-5-16/h3,6-8,10-11,14,16,19-20H,1,4-5,9,12-13H2,2H3,(H,36,39)(H2,33,34,35)/t19-,20+/m1/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259435
PNG
(US9512084, 34)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCN1C(=O)C#C
Show InChI InChI=1S/C28H25F2N5O3/c1-3-24(36)35-9-8-19(35)13-38-26-25(32-14-33-27(26)31)21-11-18(29)12-23(15(21)2)34-28(37)20-7-6-17(10-22(20)30)16-4-5-16/h1,6-7,10-12,14,16,19H,4-5,8-9,13H2,2H3,(H,34,37)(H2,31,32,33)/t19-/m0/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259436
PNG
(US9512084, 35)
Show SMILES Nc1ncnc(c1OC[C@@H]1CCN1C(=O)C=C)-c1cc(F)cc(N2CCc3cc(ccc3C2=O)C2CC2)c1CO
Show InChI InChI=1S/C30H30FN5O4/c1-2-26(38)35-10-8-21(35)15-40-28-27(33-16-34-29(28)32)23-12-20(31)13-25(24(23)14-37)36-9-7-19-11-18(17-3-4-17)5-6-22(19)30(36)39/h2,5-6,11-13,16-17,21,37H,1,3-4,7-10,14-15H2,(H2,32,33,34)/t21-/m0/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259439
PNG
(US9512084, 38)
Show SMILES CO[C@H]1CCN([C@@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C
Show InChI InChI=1S/C30H31F2N5O4/c1-4-26(38)37-10-9-25(40-3)24(37)14-41-28-27(34-15-35-29(28)33)21-12-19(31)13-23(16(21)2)36-30(39)20-8-7-18(11-22(20)32)17-5-6-17/h4,7-8,11-13,15,17,24-25H,1,5-6,9-10,14H2,2-3H3,(H,36,39)(H2,33,34,35)/t24-,25+/m1/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM259441
PNG
(US9512084, 40)
Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1C[C@@H](CN1C(=O)C=C)C#N
Show InChI InChI=1S/C30H28F2N6O3/c1-3-26(39)38-13-17(12-33)8-21(38)14-41-28-27(35-15-36-29(28)34)23-10-20(31)11-25(16(23)2)37-30(40)22-7-6-19(9-24(22)32)18-4-5-18/h3,6-7,9-11,15,17-18,21H,1,4-5,8,13-14H2,2H3,(H,37,40)(H2,34,35,36)/t17-,21+/m1/s1
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Novartis AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307522
PNG
(8-(Cyclopentylamino)-1-methyl-4,5-dihydro-1H-pyraz...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCCC4)nc3-c12
Show InChI InChI=1S/C16H20N6O/c1-22-14-11(13(21-22)15(17)23)7-6-9-8-18-16(20-12(9)14)19-10-4-2-3-5-10/h8,10H,2-7H2,1H3,(H2,17,23)(H,18,19,20)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM200887
PNG
(US9233111, 62)
Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1ccc(F)c(NC(=O)N2CC(C2)OC(C)(C)C)c1
Show InChI InChI=1S/C28H34FN7O3/c1-28(2,3)39-19-14-36(15-19)26(37)33-23-12-18(6-7-21(23)29)24-20-13-22(32-25(20)31-16-30-24)17-8-10-35(11-9-17)27(38)34(4)5/h6-8,12-13,16,19H,9-11,14-15H2,1-5H3,(H,33,37)(H,30,31,32)
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NOVARTIS AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM200888
PNG
(US9233111, 63)
Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1ccc(F)c(NC(=O)N2CC(C2)OC(C)(C)C)c1C
Show InChI InChI=1S/C29H36FN7O3/c1-17-20(7-8-22(30)24(17)34-27(38)37-14-19(15-37)40-29(2,3)4)25-21-13-23(33-26(21)32-16-31-25)18-9-11-36(12-10-18)28(39)35(5)6/h7-9,13,16,19H,10-12,14-15H2,1-6H3,(H,34,38)(H,31,32,33)
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NOVARTIS AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM200766
PNG
(US9233111, 4)
Show SMILES CC(C)N(C)c1ccc(cc1)C(=O)Nc1cc(F)cc(c1C)-c1ncnc2[nH]c(cc12)C1=CCN(CC1)C(=O)N(C)C
Show InChI InChI=1S/C32H36FN7O2/c1-19(2)39(6)24-9-7-22(8-10-24)31(41)37-27-16-23(33)15-25(20(27)3)29-26-17-28(36-30(26)35-18-34-29)21-11-13-40(14-12-21)32(42)38(4)5/h7-11,15-19H,12-14H2,1-6H3,(H,37,41)(H,34,35,36)
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NOVARTIS AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM200768
PNG
(US9233111, 6)
Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cc(F)cc(NC(=O)c2ccc(cc2)C(C)(C)CO)c1C
Show InChI InChI=1S/C32H35FN6O3/c1-19-24(14-23(33)15-26(19)37-30(41)21-6-8-22(9-7-21)32(2,3)17-40)28-25-16-27(36-29(25)35-18-34-28)20-10-12-39(13-11-20)31(42)38(4)5/h6-10,14-16,18,40H,11-13,17H2,1-5H3,(H,37,41)(H,34,35,36)
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NOVARTIS AG

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Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM200778
PNG
(US9233111, 16)
Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cccc(NC(=O)c2ccc(cc2F)C(C)(C)O)c1CO
Show InChI InChI=1S/C31H33FN6O4/c1-31(2,42)19-8-9-21(24(32)14-19)29(40)36-25-7-5-6-20(23(25)16-39)27-22-15-26(35-28(22)34-17-33-27)18-10-12-38(13-11-18)30(41)37(3)4/h5-10,14-15,17,39,42H,11-13,16H2,1-4H3,(H,36,40)(H,33,34,35)
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Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM200802
PNG
(US9233111, 25)
Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cc(F)cc1-c1ncnc2[nH]c(cc12)C1=CCS(=O)CC1
Show InChI InChI=1S/C29H29FN4O2S/c1-17-22(26-23-15-25(33-27(23)32-16-31-26)18-9-11-37(36)12-10-18)13-21(30)14-24(17)34-28(35)19-5-7-20(8-6-19)29(2,3)4/h5-9,13-16H,10-12H2,1-4H3,(H,34,35)(H,31,32,33)
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n/an/a 2n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM200860
PNG
(US9233111, 47)
Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cccc(N2CCc3cc(ccc3C2=O)C(C)(C)O)c1CO
Show InChI InChI=1S/C33H36N6O4/c1-33(2,43)22-8-9-23-21(16-22)12-15-39(31(23)41)28-7-5-6-24(26(28)18-40)29-25-17-27(36-30(25)35-19-34-29)20-10-13-38(14-11-20)32(42)37(3)4/h5-10,16-17,19,40,43H,11-15,18H2,1-4H3,(H,34,35,36)
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NOVARTIS AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM200881
PNG
(US9233111, 56)
Show SMILES CN(C)C1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cccc(NC(=O)c2ccc(cc2)C(C)(C)C)c1CO
Show InChI InChI=1S/C32H37N5O2/c1-32(2,3)22-13-9-21(10-14-22)31(39)36-27-8-6-7-24(26(27)18-38)29-25-17-28(35-30(25)34-19-33-29)20-11-15-23(16-12-20)37(4)5/h6-11,13-14,17,19,23,38H,12,15-16,18H2,1-5H3,(H,36,39)(H,33,34,35)
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n/an/a 2n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepare...


Citation and Details
More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50400273
PNG
(CHEMBL2180764 | US9085555, 375)
Show SMILES C[C@@]1(F)C[C@H](N(C1)C(=O)Nc1cn(C(N)=O)c2ccc(OCC(O)=O)cc12)C(=O)NCc1cccc(Cl)c1F
Show InChI InChI=1S/C25H24ClF2N5O6/c1-25(28)8-19(22(36)30-9-13-3-2-4-16(26)21(13)27)33(12-25)24(38)31-17-10-32(23(29)37)18-6-5-14(7-15(17)18)39-11-20(34)35/h2-7,10,19H,8-9,11-12H2,1H3,(H2,29,37)(H,30,36)(H,31,38)(H,34,35)/t19-,25+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7107
PNG
((2S)-N-(5-Cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1-oxo...)
Show SMILES C[C@H](C(=O)Nc1cc(n[nH]1)C1CC1)c1ccc(cc1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C23H22N4O2/c1-14(22(28)24-21-12-20(25-26-21)16-6-7-16)15-8-10-18(11-9-15)27-13-17-4-2-3-5-19(17)23(27)29/h2-5,8-12,14,16H,6-7,13H2,1H3,(H2,24,25,26,28)/t14-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


J Med Chem 48: 2944-56 (2005)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7111
PNG
((2S)-N-(5-Cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-oxo...)
Show SMILES C[C@H](C(=O)Nc1cc(n[nH]1)C1CC1)c1ccc(cc1)N1CCNC1=O
Show InChI InChI=1S/C18H21N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)(H2,20,21,22,24)/t11-/m0/s1
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Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


J Med Chem 48: 2944-56 (2005)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7169
PNG
(3-[4-(methylsulfamoyl)phenyl]-3,4,10,11-tetraazatr...)
Show SMILES CNS(=O)(=O)c1ccc(cc1)-n1nc(C(N)=O)c2ccc3[nH]ncc3c12
Show InChI InChI=1S/C16H14N6O3S/c1-18-26(24,25)10-4-2-9(3-5-10)22-15-11(14(21-22)16(17)23)6-7-13-12(15)8-19-20-13/h2-8,18H,1H3,(H2,17,23)(H,19,20)
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n/an/a 2n/an/an/an/a7.422



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7173
PNG
(3-[4-(butylsulfamoyl)phenyl]-3,4,10,11-tetraazatri...)
Show SMILES CCCCNS(=O)(=O)c1ccc(cc1)-n1nc(C(N)=O)c2ccc3[nH]ncc3c12
Show InChI InChI=1S/C19H20N6O3S/c1-2-3-10-22-29(27,28)13-6-4-12(5-7-13)25-18-14(17(24-25)19(20)26)8-9-16-15(18)11-21-23-16/h4-9,11,22H,2-3,10H2,1H3,(H2,20,26)(H,21,23)
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Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7214
PNG
(3-(2,2,2-trifluoroethyl)-3,4,10,11-tetraazatricycl...)
Show SMILES NC(=O)c1nn(CC(F)(F)F)c2c1ccc1[nH]ncc21
Show InChI InChI=1S/C11H8F3N5O/c12-11(13,14)4-19-9-5(8(18-19)10(15)20)1-2-7-6(9)3-16-17-7/h1-3H,4H2,(H2,15,20)(H,16,17)
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Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM31532
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 1)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(Nc4ccccc4)nc3-c12
Show InChI InChI=1S/C17H16N6O/c1-23-15-12(14(22-23)16(18)24)8-7-10-9-19-17(21-13(10)15)20-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,18,24)(H,19,20,21)
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n/an/a 2n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307507
PNG
(CHEMBL597754 | N-1-Dimethyl-8-{[1-(methylsulfonyl)...)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(NC3CCN(CC3)C(=O)C3CCN(CC3)S(C)(=O)=O)nc-21
Show InChI InChI=1S/C24H34N8O4S/c1-25-22(33)20-18-5-4-16-14-26-24(28-19(16)21(18)30(2)29-20)27-17-8-10-31(11-9-17)23(34)15-6-12-32(13-7-15)37(3,35)36/h14-15,17H,4-13H2,1-3H3,(H,25,33)(H,26,27,28)
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n/an/a 2n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307506
PNG
(1-Methyl-8-{[1-(phenylcarbonyl)piperidin-4-yl]amin...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)c4ccccc4)nc3-c12
Show InChI InChI=1S/C23H25N7O2/c1-29-20-17(19(28-29)21(24)31)8-7-15-13-25-23(27-18(15)20)26-16-9-11-30(12-10-16)22(32)14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3,(H2,24,31)(H,25,26,27)
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n/an/a 3n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
Factor D


(Homo sapiens (Human))
BDBM50400275
PNG
(CHEMBL2180766 | US9085555, 127)
Show SMILES CC(C)(C)OC(=O)Cc1ccc2c(NC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)NCc3cccc(Cl)c3F)cn(C(N)=O)c2c1
Show InChI InChI=1S/C29H31ClFN5O5/c1-29(2,3)41-24(37)10-15-7-8-18-20(14-35(27(32)39)22(18)9-15)34-28(40)36-21-11-17(21)12-23(36)26(38)33-13-16-5-4-6-19(30)25(16)31/h4-9,14,17,21,23H,10-13H2,1-3H3,(H2,32,39)(H,33,38)(H,34,40)/t17-,21-,23+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at vario...


Citation and Details
More data for this
Ligand-Target Pair
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