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Compile Data Set for Download or QSAR

Found 848 hits with Last Name = 'menichincheri' and Initial = 'm'   
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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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6.20n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin)


J Med Chem 59: 3392-408 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00064
BindingDB Entry DOI: 10.7270/Q27M09TG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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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 TRKA (unknown origin) in presence of gamma33-ATP


J Med Chem 59: 3392-408 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00064
BindingDB Entry DOI: 10.7270/Q27M09TG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27362
PNG
(7-(2-fluoroethyl)-2-(pyridin-4-yl)-1H,4H,5H,6H,7H-...)
Show SMILES FCCC1CNC(=O)c2cc([nH]c12)-c1ccncc1
Show InChI InChI=1S/C14H14FN3O/c15-4-1-10-8-17-14(19)11-7-12(18-13(10)11)9-2-5-16-6-3-9/h2-3,5-7,10,18H,1,4,8H2,(H,17,19)
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n/an/a 2n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27391
PNG
(5,13,17-triazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]h...)
Show SMILES O=C1NCCc2[nH]c3c(ccc4cnccc34)c12
Show InChI InChI=1S/C14H11N3O/c18-14-12-10-2-1-8-7-15-5-3-9(8)13(10)17-11(12)4-6-16-14/h1-3,5,7,17H,4,6H2,(H,16,18)
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n/an/a 2n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 51: 487-501 (2008)


Article DOI: 10.1021/jm700956r
BindingDB Entry DOI: 10.7270/Q247485B
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27380
PNG
((7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1...)
Show SMILES Nc1nccc(n1)-c1cc2c([nH]1)[C@@H](CCF)CNC2=O |r|
Show InChI InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27359
PNG
(7-ethyl-2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,...)
Show SMILES CCC1CNC(=O)c2cc([nH]c12)-c1ccncc1
Show InChI InChI=1S/C14H15N3O/c1-2-9-8-16-14(18)11-7-12(17-13(9)11)10-3-5-15-6-4-10/h3-7,9,17H,2,8H2,1H3,(H,16,18)
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n/an/a 2n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase


(Homo sapiens (Human))
BDBM50329419
PNG
(5-(2-amino-5-bromopyrimidin-4-yl)-2-p-tolyl-1H-pyr...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1nc(N)ncc1Br
Show InChI InChI=1S/C15H12BrN5O/c16-10-7-19-15(18)21-13(10)11-6-9(14(17)22)12(20-11)8-4-2-1-3-5-8/h1-7,20H,(H2,17,22)(H2,18,19,21)
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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 Cdc7


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27371
PNG
(2-(2-aminopyrimidin-4-yl)-7,7-dimethyl-1H,4H,5H,6H...)
Show SMILES CC1(C)CNC(=O)c2cc([nH]c12)-c1ccnc(N)n1
Show InChI InChI=1S/C13H15N5O/c1-13(2)6-16-11(19)7-5-9(17-10(7)13)8-3-4-15-12(14)18-8/h3-5,17H,6H2,1-2H3,(H,16,19)(H2,14,15,18)
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n/an/a 2n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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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 human TEL (336 residues) fused-TRKA (440 to 796 residues) (unknown origin) expressed in mouse BAF3 cells assessed as cell growth inhibi...


J Med Chem 59: 3392-408 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00064
BindingDB Entry DOI: 10.7270/Q27M09TG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27361
PNG
(7-cyclobutyl-2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrro...)
Show SMILES O=C1NCC(C2CCC2)c2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C16H17N3O/c20-16-12-8-14(11-4-6-17-7-5-11)19-15(12)13(9-18-16)10-2-1-3-10/h4-8,10,13,19H,1-3,9H2,(H,18,20)
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n/an/a 3n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27413
PNG
(2-(2-aminopyrimidin-4-yl)-1-(2-fluoroethyl)-1H,4H,...)
Show SMILES Nc1nccc(n1)-c1cc2c(CCNC2=O)n1CCF
Show InChI InChI=1S/C13H14FN5O/c14-3-6-19-10-2-5-16-12(20)8(10)7-11(19)9-1-4-17-13(15)18-9/h1,4,7H,2-3,5-6H2,(H,16,20)(H2,15,17,18)
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n/an/a 3n/an/an/an/an/an/a



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 51: 487-501 (2008)


Article DOI: 10.1021/jm700956r
BindingDB Entry DOI: 10.7270/Q247485B
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27370
PNG
(2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1H,4H,...)
Show SMILES Nc1nccc(n1)-c1cc2c([nH]1)C(CCF)CNC2=O
Show InChI InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)
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n/an/a 3n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27363
PNG
(7,7-dimethyl-2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrro...)
Show SMILES CC1(C)CNC(=O)c2cc([nH]c12)-c1ccncc1
Show InChI InChI=1S/C14H15N3O/c1-14(2)8-16-13(18)10-7-11(17-12(10)14)9-3-5-15-6-4-9/h3-7,17H,8H2,1-2H3,(H,16,18)
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n/an/a 3n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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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 human TEL (336 residues) fused-TRKB (455 to 822 residues) (unknown origin) expressed in mouse BAF3 cells assessed as cell growth inhibi...


J Med Chem 59: 3392-408 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00064
BindingDB Entry DOI: 10.7270/Q27M09TG
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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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 human TEL (336 residues) fused-TRKC (454 to 825 residues) (unknown origin) expressed in mouse BAF3 cells assessed as cell growth inhibi...


J Med Chem 59: 3392-408 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00064
BindingDB Entry DOI: 10.7270/Q27M09TG
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27348
PNG
(6-(2-methylpropyl)-2-(pyridin-4-yl)-1H,4H,5H,6H,7H...)
Show SMILES CC(C)CC1Cc2[nH]c(cc2C(=O)N1)-c1ccncc1
Show InChI InChI=1S/C16H19N3O/c1-10(2)7-12-8-15-13(16(20)18-12)9-14(19-15)11-3-5-17-6-4-11/h3-6,9-10,12,19H,7-8H2,1-2H3,(H,18,20)
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n/an/a 3n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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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 recombinant human TRKB incubated for 90 mins by selectscreen kinase assay


J Med Chem 59: 3392-408 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00064
BindingDB Entry DOI: 10.7270/Q27M09TG
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50170106
PNG
(CHEMBL3805643)
Show SMILES Fc1cc(F)cc(Cc2ccc3[nH]nc(NC(=O)c4ccc(cc4NC4CCOCC4)N4CCNCC4)c3c2)c1
Show InChI InChI=1S/C30H32F2N6O2/c31-21-14-20(15-22(32)17-21)13-19-1-4-27-26(16-19)29(37-36-27)35-30(39)25-3-2-24(38-9-7-33-8-10-38)18-28(25)34-23-5-11-40-12-6-23/h1-4,14-18,23,33-34H,5-13H2,(H2,35,36,37,39)
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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 recombinant ALK (unknown origin) in presence of gamma33-ATP


J Med Chem 59: 3392-408 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00064
BindingDB Entry DOI: 10.7270/Q27M09TG
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27390
PNG
(2-(2-amino-5-bromopyrimidin-4-yl)-1H,4H,5H,6H,7H-p...)
Show SMILES Nc1ncc(Br)c(n1)-c1cc2c(CCNC2=O)[nH]1
Show InChI InChI=1S/C11H10BrN5O/c12-6-4-15-11(13)17-9(6)8-3-5-7(16-8)1-2-14-10(5)18/h3-4,16H,1-2H2,(H,14,18)(H2,13,15,17)
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n/an/a 4n/an/an/an/a7.925



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Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 51: 487-501 (2008)


Article DOI: 10.1021/jm700956r
BindingDB Entry DOI: 10.7270/Q247485B
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27368
PNG
(2-(2-aminopyrimidin-4-yl)-7-(propan-2-yl)-1H,4H,5H...)
Show SMILES CC(C)C1CNC(=O)c2cc([nH]c12)-c1ccnc(N)n1
Show InChI InChI=1S/C14H17N5O/c1-7(2)9-6-17-13(20)8-5-11(18-12(8)9)10-3-4-16-14(15)19-10/h3-5,7,9,18H,6H2,1-2H3,(H,17,20)(H2,15,16,19)
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n/an/a 4n/an/an/an/a7.925



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Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27377
PNG
(2-(2-aminopyrimidin-4-yl)-7-(2-hydroxyethyl)-1H,4H...)
Show SMILES Nc1nccc(n1)-c1cc2c([nH]1)C(CCO)CNC2=O
Show InChI InChI=1S/C13H15N5O2/c14-13-15-3-1-9(18-13)10-5-8-11(17-10)7(2-4-19)6-16-12(8)20/h1,3,5,7,17,19H,2,4,6H2,(H,16,20)(H2,14,15,18)
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n/an/a 4n/an/an/an/an/an/a



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27412
PNG
(2-(2-aminopyrimidin-4-yl)-1-(cyclopropylmethyl)-1H...)
Show SMILES Nc1nccc(n1)-c1cc2c(CCNC2=O)n1CC1CC1
Show InChI InChI=1S/C15H17N5O/c16-15-18-5-3-11(19-15)13-7-10-12(4-6-17-14(10)21)20(13)8-9-1-2-9/h3,5,7,9H,1-2,4,6,8H2,(H,17,21)(H2,16,18,19)
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n/an/a 4n/an/an/an/an/an/a



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 51: 487-501 (2008)


Article DOI: 10.1021/jm700956r
BindingDB Entry DOI: 10.7270/Q247485B
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase


(Homo sapiens (Human))
BDBM50279340
PNG
((Z)-2-[(Furan-2-ylmethyl)-amino]-5-[1-(1H-pyrrolo[...)
Show SMILES O=C1N=C(NCc2ccco2)SC1=Cc1c[nH]c2ncccc12 |w:13.15,t:2|
Show InChI InChI=1S/C16H12N4O2S/c21-15-13(7-10-8-18-14-12(10)4-1-5-17-14)23-16(20-15)19-9-11-3-2-6-22-11/h1-8H,9H2,(H,17,18)(H,19,20,21)
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n/an/a 4n/an/an/an/an/an/a



Nerviano Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Cdc7 (unknown origin)-mediated phosphorylation of Mcm2


J Med Chem 52: 4380-90 (2009)


Article DOI: 10.1021/jm900248g
BindingDB Entry DOI: 10.7270/Q2FF3S8C
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27379
PNG
((7R)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1...)
Show SMILES Nc1nccc(n1)-c1cc2c([nH]1)[C@H](CCF)CNC2=O |r|
Show InChI InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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n/an/a 5n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human TEL (336 residues) fused-ROS1 (1891 to 2347 residues) (unknown origin) expressed in mouse BAF3 cells assessed as cell growth inhi...


J Med Chem 59: 3392-408 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00064
BindingDB Entry DOI: 10.7270/Q27M09TG
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27347
PNG
(6-cyclopropyl-2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrr...)
Show SMILES O=C1NC(Cc2[nH]c(cc12)-c1ccncc1)C1CC1
Show InChI InChI=1S/C15H15N3O/c19-15-11-7-12(10-3-5-16-6-4-10)17-14(11)8-13(18-15)9-1-2-9/h3-7,9,13,17H,1-2,8H2,(H,18,19)
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n/an/a 5n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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n/an/a 5n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TRKC incubated for 90 mins by selectscreen kinase assay


J Med Chem 59: 3392-408 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00064
BindingDB Entry DOI: 10.7270/Q27M09TG
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase


(Homo sapiens (Human))
BDBM50329420
PNG
(5-(2-amino-5-chloropyrimidin-4-yl)-2-p-tolyl-1H-py...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1nc(N)ncc1Cl
Show InChI InChI=1S/C15H12ClN5O/c16-10-7-19-15(18)21-13(10)11-6-9(14(17)22)12(20-11)8-4-2-1-3-5-8/h1-7,20H,(H2,17,22)(H2,18,19,21)
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n/an/a 5n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of Cdc7


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27367
PNG
(2-(2-aminopyrimidin-4-yl)-7-ethyl-1H,4H,5H,6H,7H-p...)
Show SMILES CCC1CNC(=O)c2cc([nH]c12)-c1ccnc(N)n1
Show InChI InChI=1S/C13H15N5O/c1-2-7-6-16-12(19)8-5-10(17-11(7)8)9-3-4-15-13(14)18-9/h3-5,7,17H,2,6H2,1H3,(H,16,19)(H2,14,15,18)
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n/an/a 5n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27369
PNG
(2-(2-aminopyrimidin-4-yl)-7-cyclobutyl-1H,4H,5H,6H...)
Show SMILES Nc1nccc(n1)-c1cc2c([nH]1)C(CNC2=O)C1CCC1
Show InChI InChI=1S/C15H17N5O/c16-15-17-5-4-11(20-15)12-6-9-13(19-12)10(7-18-14(9)21)8-2-1-3-8/h4-6,8,10,19H,1-3,7H2,(H,18,21)(H2,16,17,20)
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n/an/a 5n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27372
PNG
(2-(2-aminopyrimidin-4-yl)-7,7-diethyl-1H,4H,5H,6H,...)
Show SMILES CCC1(CC)CNC(=O)c2cc([nH]c12)-c1ccnc(N)n1
Show InChI InChI=1S/C15H19N5O/c1-3-15(4-2)8-18-13(21)9-7-11(19-12(9)15)10-5-6-17-14(16)20-10/h5-7,19H,3-4,8H2,1-2H3,(H,18,21)(H2,16,17,20)
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n/an/a 5n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27406
PNG
(2-(2-aminopyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)...)
Show SMILES Nc1nccc(n1)-c1cc2c(CCNC2=O)n1CC(F)(F)F
Show InChI InChI=1S/C13H12F3N5O/c14-13(15,16)6-21-9-2-4-18-11(22)7(9)5-10(21)8-1-3-19-12(17)20-8/h1,3,5H,2,4,6H2,(H,18,22)(H2,17,19,20)
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n/an/a 5n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 51: 487-501 (2008)


Article DOI: 10.1021/jm700956r
BindingDB Entry DOI: 10.7270/Q247485B
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27364
PNG
(7,7-diethyl-2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrol...)
Show SMILES CCC1(CC)CNC(=O)c2cc([nH]c12)-c1ccncc1
Show InChI InChI=1S/C16H19N3O/c1-3-16(4-2)10-18-15(20)12-9-13(19-14(12)16)11-5-7-17-8-6-11/h5-9,19H,3-4,10H2,1-2H3,(H,18,20)
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n/an/a 6n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27366
PNG
(2-(2-aminopyrimidin-4-yl)-7-methyl-1H,4H,5H,6H,7H-...)
Show SMILES CC1CNC(=O)c2cc([nH]c12)-c1ccnc(N)n1
Show InChI InChI=1S/C12H13N5O/c1-6-5-15-11(18)7-4-9(16-10(6)7)8-2-3-14-12(13)17-8/h2-4,6,16H,5H2,1H3,(H,15,18)(H2,13,14,17)
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n/an/a 6n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50384321
PNG
(CHEMBL2030856 | US9346795, 245)
Show SMILES CCCCc1c(c(CO)nn1-c1ccc(CCO)cc1)-c1ccc(cc1C(=O)N1CCc2ccccc2C1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 |(-.54,-26.2,;-1.85,-25.39,;-1.8,-23.85,;-3.11,-23.04,;-3.07,-21.5,;-2.91,-19.96,;-4.31,-19.34,;-4.63,-17.83,;-6.1,-17.35,;-5.34,-20.48,;-4.58,-21.81,;-5.3,-23.17,;-6.84,-23.22,;-7.57,-24.57,;-6.76,-25.88,;-7.48,-27.24,;-9.02,-27.29,;-9.75,-28.65,;-5.21,-25.83,;-4.49,-24.47,;-1.57,-19.19,;-1.57,-17.66,;-.23,-16.88,;1.11,-17.66,;1.1,-19.2,;-.24,-19.97,;-.25,-21.51,;-1.59,-22.27,;1.08,-22.28,;1.08,-23.82,;2.4,-24.59,;3.74,-23.83,;5.06,-24.61,;6.4,-23.86,;6.41,-22.32,;5.08,-21.53,;3.75,-22.29,;2.42,-21.51,;2.44,-16.9,;2.45,-15.36,;3.77,-17.67,;5.1,-16.9,;4.32,-15.58,;5.86,-15.57,;6.44,-17.68,;6.43,-19.22,;7.76,-20,;9.11,-19.23,;10.45,-19.99,;11.79,-19.21,;11.77,-17.65,;10.42,-16.9,;9.1,-17.68,;7.77,-16.91,)|
Show InChI InChI=1S/C43H42N4O6S/c1-2-3-12-40-41(39(28-49)44-47(40)35-17-13-29(14-18-35)22-24-48)37-20-16-33(26-38(37)43(51)46-23-21-31-9-5-7-11-34(31)27-46)42(50)45-54(52,53)36-19-15-30-8-4-6-10-32(30)25-36/h4-11,13-20,25-26,48-49H,2-3,12,21-24,27-28H2,1H3,(H,45,50)
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n/an/a 6n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50384329
PNG
(CHEMBL2030864 | US9346795, 252)
Show SMILES CCCCc1c(c(CO)nn1-c1ccc(Oc2cccc(Cl)c2)cc1)-c1ccc(cc1C(=O)N1CCc2ccccc2C1)C(=O)NS(=O)(=O)c1ccc2cccc(Cl)c2c1 |(-.35,-2.86,;.94,-3.7,;2.31,-3,;2.4,-1.46,;3.78,-.76,;5.2,-.17,;5.07,1.37,;6.24,2.37,;5.96,3.88,;3.58,1.72,;2.77,.41,;1.24,.4,;.46,1.73,;-1.08,1.72,;-1.84,.38,;-3.38,.36,;-4.16,1.69,;-5.7,1.67,;-6.48,2.99,;-5.73,4.34,;-4.19,4.35,;-3.43,5.69,;-3.41,3.02,;-1.05,-.96,;.48,-.94,;6.51,-.97,;7.86,-.24,;9.19,-1.04,;9.14,-2.59,;7.79,-3.32,;6.47,-2.51,;5.12,-3.24,;3.81,-2.43,;5.07,-4.78,;3.72,-5.51,;3.68,-7.04,;4.98,-7.85,;4.93,-9.38,;6.24,-10.2,;7.59,-9.48,;7.65,-7.93,;6.34,-7.13,;6.39,-5.58,;10.45,-3.39,;11.81,-2.66,;10.41,-4.93,;11.73,-5.75,;10.95,-7.08,;12.49,-7.08,;13.07,-4.99,;13.1,-3.45,;14.44,-2.69,;15.76,-3.47,;17.11,-2.71,;18.44,-3.49,;18.43,-5.05,;17.08,-5.81,;17.06,-7.35,;15.75,-5.02,;14.4,-5.78,)|
Show InChI InChI=1S/C47H40Cl2N4O6S/c1-2-3-14-44-45(43(29-54)50-53(44)35-17-19-36(20-18-35)59-37-12-7-11-34(48)26-37)39-22-16-32(25-41(39)47(56)52-24-23-30-8-4-5-9-33(30)28-52)46(55)51-60(57,58)38-21-15-31-10-6-13-42(49)40(31)27-38/h4-13,15-22,25-27,54H,2-3,14,23-24,28-29H2,1H3,(H,51,55)
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n/an/a 6n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27346
PNG
(6-(propan-2-yl)-2-(pyridin-4-yl)-1H,4H,5H,6H,7H-py...)
Show SMILES CC(C)C1Cc2[nH]c(cc2C(=O)N1)-c1ccncc1
Show InChI InChI=1S/C15H17N3O/c1-9(2)12-8-14-11(15(19)18-12)7-13(17-14)10-3-5-16-6-4-10/h3-7,9,12,17H,8H2,1-2H3,(H,18,19)
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n/an/a 6n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27351
PNG
(2-(2-aminopyrimidin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3...)
Show SMILES Nc1nccc(n1)-c1cc2c(CCNC2=O)[nH]1
Show InChI InChI=1S/C11H11N5O/c12-11-14-4-2-8(16-11)9-5-6-7(15-9)1-3-13-10(6)17/h2,4-5,15H,1,3H2,(H,13,17)(H2,12,14,16)
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n/an/a 7n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27375
PNG
(2-(2-aminopyrimidin-4-yl)-7-[2-(benzyloxy)ethyl]-1...)
Show SMILES Nc1nccc(n1)-c1cc2c([nH]1)C(CCOCc1ccccc1)CNC2=O
Show InChI InChI=1S/C20H21N5O2/c21-20-22-8-6-16(25-20)17-10-15-18(24-17)14(11-23-19(15)26)7-9-27-12-13-4-2-1-3-5-13/h1-6,8,10,14,24H,7,9,11-12H2,(H,23,26)(H2,21,22,25)
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n/an/a 7n/an/an/an/an/an/a



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27351
PNG
(2-(2-aminopyrimidin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3...)
Show SMILES Nc1nccc(n1)-c1cc2c(CCNC2=O)[nH]1
Show InChI InChI=1S/C11H11N5O/c12-11-14-4-2-8(16-11)9-5-6-7(15-9)1-3-13-10(6)17/h2,4-5,15H,1,3H2,(H,13,17)(H2,12,14,16)
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n/an/a 7n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 51: 487-501 (2008)


Article DOI: 10.1021/jm700956r
BindingDB Entry DOI: 10.7270/Q247485B
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50384322
PNG
(CHEMBL2030857)
Show SMILES CCCCc1c(c(CO)nn1-c1ccc(CCCO)cc1)-c1ccc(cc1C(=O)N1CCc2ccccc2C1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 |(23.77,-26.25,;22.46,-25.44,;22.51,-23.9,;21.2,-23.1,;21.24,-21.55,;21.4,-20.02,;20,-19.39,;19.68,-17.88,;18.21,-17.41,;18.97,-20.53,;19.73,-21.87,;19.01,-23.22,;17.47,-23.27,;16.74,-24.62,;17.55,-25.93,;16.83,-27.29,;15.29,-27.34,;14.57,-28.7,;13.03,-28.75,;19.1,-25.88,;19.82,-24.52,;22.74,-19.25,;22.74,-17.71,;24.08,-16.94,;25.42,-17.71,;25.41,-19.25,;24.07,-20.02,;24.06,-21.56,;22.72,-22.32,;25.39,-22.33,;25.39,-23.87,;26.71,-24.65,;28.05,-23.89,;29.37,-24.66,;30.71,-23.91,;30.72,-22.37,;29.39,-21.58,;28.06,-22.35,;26.73,-21.56,;26.75,-16.95,;26.76,-15.41,;28.08,-17.73,;29.41,-16.96,;28.63,-15.63,;30.17,-15.62,;30.75,-17.74,;30.74,-19.28,;32.07,-20.06,;33.42,-19.28,;34.76,-20.04,;36.1,-19.26,;36.08,-17.71,;34.73,-16.95,;33.41,-17.74,;32.08,-16.96,)|
Show InChI InChI=1S/C44H44N4O6S/c1-2-3-14-41-42(40(29-50)45-48(41)36-19-15-30(16-20-36)9-8-25-49)38-22-18-34(27-39(38)44(52)47-24-23-32-11-5-7-13-35(32)28-47)43(51)46-55(53,54)37-21-17-31-10-4-6-12-33(31)26-37/h4-7,10-13,15-22,26-27,49-50H,2-3,8-9,14,23-25,28-29H2,1H3,(H,46,51)
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50384325
PNG
(CHEMBL2030860)
Show SMILES CCCCc1c(c(CO)nn1-c1ccccc1)-c1ccc(cc1C(=O)N1Cc2ccccc2C[C@H]1CN)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 |r,wU:34.39,(11.77,-38.55,;13.06,-39.38,;14.43,-38.69,;14.52,-37.15,;15.9,-36.45,;17.32,-35.86,;17.2,-34.32,;18.37,-33.32,;18.08,-31.81,;15.7,-33.96,;14.89,-35.28,;13.36,-35.29,;12.58,-33.96,;11.04,-33.97,;10.28,-35.31,;11.07,-36.64,;12.6,-36.63,;18.63,-36.66,;19.98,-35.92,;21.31,-36.73,;21.26,-38.28,;19.91,-39.01,;18.59,-38.2,;17.24,-38.93,;15.93,-38.12,;17.2,-40.47,;18.51,-41.27,;18.46,-42.82,;19.77,-43.62,;19.72,-45.16,;18.36,-45.89,;17.05,-45.07,;17.1,-43.54,;15.8,-42.73,;15.84,-41.2,;14.53,-40.39,;13.18,-41.12,;22.57,-39.08,;23.93,-38.35,;22.53,-40.62,;23.84,-41.42,;24.63,-40.1,;25.38,-41.45,;23.8,-42.97,;22.44,-43.7,;22.39,-45.24,;23.72,-46.05,;23.7,-47.6,;25.02,-48.39,;26.38,-47.63,;26.39,-46.09,;25.07,-45.3,;25.11,-43.77,)|
Show InChI InChI=1S/C42H41N5O5S/c1-2-3-17-39-40(38(27-48)44-47(39)33-15-5-4-6-16-33)36-21-19-31(41(49)45-53(51,52)35-20-18-28-11-7-8-13-30(28)23-35)24-37(36)42(50)46-26-32-14-10-9-12-29(32)22-34(46)25-43/h4-16,18-21,23-24,34,48H,2-3,17,22,25-27,43H2,1H3,(H,45,49)/t34-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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n/an/a 7n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of ROS1 (unknown origin) in presence of gamma33-ATP


J Med Chem 59: 3392-408 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00064
BindingDB Entry DOI: 10.7270/Q27M09TG
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50384320
PNG
(CHEMBL2030855)
Show SMILES CCCCc1c(c(CO)nn1-c1ccc(cc1)-c1ccccc1)-c1ccc(cc1C(=O)N1CCc2ccccc2C1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 |(46.25,-7.57,;44.94,-6.76,;44.98,-5.22,;43.67,-4.42,;43.72,-2.87,;43.88,-1.34,;42.47,-.71,;42.15,.8,;40.69,1.27,;41.44,-1.85,;42.21,-3.19,;41.49,-4.54,;39.95,-4.59,;39.22,-5.94,;40.03,-7.25,;41.58,-7.2,;42.3,-5.84,;39.31,-8.61,;37.77,-8.66,;37.04,-10.02,;37.86,-11.32,;39.4,-11.27,;40.12,-9.91,;45.22,-.57,;45.22,.97,;46.56,1.74,;47.89,.97,;47.89,-.57,;46.54,-1.34,;46.54,-2.88,;45.2,-3.64,;47.87,-3.65,;47.86,-5.19,;49.19,-5.97,;50.52,-5.21,;51.84,-5.98,;53.18,-5.23,;53.2,-3.69,;51.87,-2.9,;50.54,-3.67,;49.21,-2.88,;49.23,1.73,;49.24,3.27,;50.56,.95,;51.89,1.72,;51.11,3.05,;52.65,3.06,;53.23,.94,;53.21,-.6,;54.55,-1.38,;55.9,-.6,;57.24,-1.36,;58.57,-.58,;58.56,.97,;57.21,1.73,;55.89,.94,;54.56,1.72,)|
Show InChI InChI=1S/C47H42N4O5S/c1-2-3-17-44-45(43(31-52)48-51(44)39-22-18-35(19-23-39)32-11-5-4-6-12-32)41-25-21-37(29-42(41)47(54)50-27-26-34-14-8-10-16-38(34)30-50)46(53)49-57(55,56)40-24-20-33-13-7-9-15-36(33)28-40/h4-16,18-25,28-29,52H,2-3,17,26-27,30-31H2,1H3,(H,49,53)
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27421
PNG
(2-[2-(phenylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-p...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccnc(Nc2ccccc2)n1
Show InChI InChI=1S/C17H15N5O/c23-16-12-10-15(21-13(12)6-8-18-16)14-7-9-19-17(22-14)20-11-4-2-1-3-5-11/h1-5,7,9-10,21H,6,8H2,(H,18,23)(H,19,20,22)
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n/an/a 7n/an/an/an/an/an/a



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 51: 487-501 (2008)


Article DOI: 10.1021/jm700956r
BindingDB Entry DOI: 10.7270/Q247485B
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27355
PNG
(2-(2-aminopyrimidin-4-yl)-6-(2-methylpropyl)-1H,4H...)
Show SMILES CC(C)CC1Cc2[nH]c(cc2C(=O)N1)-c1ccnc(N)n1
Show InChI InChI=1S/C15H19N5O/c1-8(2)5-9-6-12-10(14(21)18-9)7-13(19-12)11-3-4-17-15(16)20-11/h3-4,7-9,19H,5-6H2,1-2H3,(H,18,21)(H2,16,17,20)
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n/an/a 8n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A


(Homo sapiens (Human))
BDBM27404
PNG
(2-(2-aminopyrimidin-4-yl)-1-ethyl-1H,4H,5H,6H,7H-p...)
Show SMILES CCn1c2CCNC(=O)c2cc1-c1ccnc(N)n1
Show InChI InChI=1S/C13H15N5O/c1-2-18-10-4-6-15-12(19)8(10)7-11(18)9-3-5-16-13(14)17-9/h3,5,7H,2,4,6H2,1H3,(H,15,19)(H2,14,16,17)
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n/an/a 8n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 51: 487-501 (2008)


Article DOI: 10.1021/jm700956r
BindingDB Entry DOI: 10.7270/Q247485B
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50384324
PNG
(CHEMBL2030859 | US9346795, 260)
Show SMILES CCCCc1c(c(CO)nn1-c1ccccc1)-c1ccc(cc1C(=O)N1Cc2ccccc2C[C@H]1CO)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 |r,wU:34.39,(-8.12,-38.1,;-6.89,-39.03,;-5.47,-38.44,;-5.28,-36.91,;-3.85,-36.31,;-2.39,-35.82,;-2.4,-34.28,;-1.16,-33.36,;-1.34,-31.83,;-3.87,-33.82,;-4.77,-35.07,;-6.3,-34.97,;-6.98,-33.59,;-8.52,-33.49,;-9.37,-34.77,;-8.68,-36.16,;-7.15,-36.25,;-1.14,-36.72,;.21,-35.98,;1.54,-36.79,;1.49,-38.33,;.14,-39.06,;-1.18,-38.25,;-2.53,-38.98,;-3.84,-38.18,;-2.57,-40.52,;-1.26,-41.33,;-1.31,-42.87,;0,-43.68,;-.05,-45.22,;-1.41,-45.94,;-2.72,-45.13,;-2.67,-43.6,;-3.97,-42.79,;-3.93,-41.25,;-5.24,-40.45,;-6.59,-41.18,;2.8,-39.14,;4.16,-38.41,;2.76,-40.68,;4.07,-41.48,;4.86,-40.16,;5.61,-41.5,;4.03,-43.02,;2.67,-43.75,;2.62,-45.29,;3.95,-46.11,;3.93,-47.65,;5.25,-48.45,;6.61,-47.69,;6.63,-46.14,;5.3,-45.36,;5.34,-43.82,)|
Show InChI InChI=1S/C42H40N4O6S/c1-2-3-17-39-40(38(27-48)43-46(39)33-15-5-4-6-16-33)36-21-19-31(41(49)44-53(51,52)35-20-18-28-11-7-8-13-30(28)23-35)24-37(36)42(50)45-25-32-14-10-9-12-29(32)22-34(45)26-47/h4-16,18-21,23-24,34,47-48H,2-3,17,22,25-27H2,1H3,(H,44,49)/t34-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase


(Homo sapiens (Human))
BDBM50329417
PNG
(5-(3-Fluoro-pyridin-4-yl)-2-phenyl-1H-pyrrole-3-ca...)
Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1ccncc1F
Show InChI InChI=1S/C16H12FN3O/c17-13-9-19-7-6-11(13)14-8-12(16(18)21)15(20-14)10-4-2-1-3-5-10/h1-9,20H,(H2,18,21)
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n/an/a 8n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of Cdc7


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50384318
PNG
(CHEMBL2030853 | US9346795, 243)
Show SMILES CCCCc1c(c(CO)nn1-c1ccc(Oc2cccc(Cl)c2)cc1)-c1ccc(cc1C(=O)N1CCc2ccccc2C1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1 |(-1.41,-6.84,;-2.72,-6.03,;-2.67,-4.49,;-3.99,-3.68,;-3.94,-2.14,;-3.78,-.6,;-5.18,.02,;-5.5,1.53,;-6.97,2,;-6.22,-1.12,;-5.45,-2.46,;-6.17,-3.81,;-7.71,-3.86,;-8.44,-5.21,;-7.63,-6.52,;-8.35,-7.88,;-7.53,-9.19,;-8.27,-10.54,;-7.45,-11.85,;-5.91,-11.8,;-5.19,-10.43,;-3.65,-10.37,;-6,-9.13,;-6.08,-6.47,;-5.36,-5.11,;-2.44,.16,;-2.44,1.7,;-1.1,2.48,;.23,1.7,;.23,.16,;-1.11,-.61,;-1.12,-2.15,;-2.46,-2.91,;.21,-2.92,;.21,-4.46,;1.53,-5.23,;2.86,-4.47,;4.18,-5.25,;5.53,-4.5,;5.54,-2.96,;4.21,-2.17,;2.88,-2.93,;1.55,-2.15,;1.57,2.46,;1.58,4,;2.9,1.69,;4.23,2.45,;3.45,3.78,;4.99,3.79,;5.57,1.67,;5.56,.13,;6.89,-.65,;8.24,.13,;9.58,-.63,;10.92,.15,;10.9,1.71,;9.55,2.46,;8.23,1.68,;6.9,2.45,)|
Show InChI InChI=1S/C47H41ClN4O6S/c1-2-3-15-44-45(43(30-53)49-52(44)37-18-20-38(21-19-37)58-39-14-8-13-36(48)28-39)41-23-17-34(27-42(41)47(55)51-25-24-32-10-5-7-12-35(32)29-51)46(54)50-59(56,57)40-22-16-31-9-4-6-11-33(31)26-40/h4-14,16-23,26-28,53H,2-3,15,24-25,29-30H2,1H3,(H,50,54)
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Bcl2 using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 3951-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.106
BindingDB Entry DOI: 10.7270/Q2416Z2Z
More data for this
Ligand-Target Pair
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