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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50032473   
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
Bcl-2-like protein 1


(Homo sapiens)
BDBM21400
PNG
(CHEMBL192571 | N-[(4-{[(2R)-4-(dimethylamino)-1-(p...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(C)(C)CC1
Show InChI InChI=1S/C32H41N5O5S2/c1-32(2)17-20-36(21-18-32)26-12-10-24(11-13-26)31(38)34-44(41,42)28-14-15-29(30(22-28)37(39)40)33-25(16-19-35(3)4)23-43-27-8-6-5-7-9-27/h5-15,22,25,33H,16-21,23H2,1-4H3,(H,34,38)/t25-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-xl


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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8n/an/an/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to BCl2


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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30n/an/an/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-xl


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM50270877
PNG
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)
Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
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36n/an/an/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-xl


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM21400
PNG
(CHEMBL192571 | N-[(4-{[(2R)-4-(dimethylamino)-1-(p...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(C)(C)CC1
Show InChI InChI=1S/C32H41N5O5S2/c1-32(2)17-20-36(21-18-32)26-12-10-24(11-13-26)31(38)34-44(41,42)28-14-15-29(30(22-28)37(39)40)33-25(16-19-35(3)4)23-43-27-8-6-5-7-9-27/h5-15,22,25,33H,16-21,23H2,1-4H3,(H,34,38)/t25-/m1/s1
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62n/an/an/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to BCl2


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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180n/an/an/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to MCL1


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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320n/an/an/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to BCl2


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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480n/an/an/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-xl


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM6309
PNG
(6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-y...)
Show SMILES CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O
Show InChI InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
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n/an/a 11n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of CDK4


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens)
BDBM50329819
PNG
((R)-1-((2S,3R)-3-hydroxy-2-(6-phenylpicolinamido)b...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(n1)-c1ccccc1)[C@@H](C)O)B(O)O
Show InChI InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1
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n/an/a 13.7n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of cathepsin G


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6


(Homo sapiens (human))
BDBM6309
PNG
(6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-y...)
Show SMILES CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O
Show InChI InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
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n/an/a 16n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of CDK6


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid receptor


(Homo sapiens)
BDBM50061625
PNG
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/an/an/a 591n/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Agonist activity at RARgamma


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50061625
PNG
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/an/an/a 235n/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Agonist activity at RARbeta


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens)
BDBM50061625
PNG
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/an/an/a 45n/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Agonist activity at RARalpha


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens)
BDBM50329819
PNG
((R)-1-((2S,3R)-3-hydroxy-2-(6-phenylpicolinamido)b...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(n1)-c1ccccc1)[C@@H](C)O)B(O)O
Show InChI InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1
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n/an/an/an/a 13.5n/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of cathepsin G in human MOLT4 cells


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (human))
BDBM50300690
PNG
(CHEMBL576982 | N-(5-tert-Butyl-isoxazol-3-yl)-N'-{...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1
Show InChI InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)
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n/an/an/a 1.60n/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to CSF1R


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50300690
PNG
(CHEMBL576982 | N-(5-tert-Butyl-isoxazol-3-yl)-N'-{...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1
Show InChI InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)
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n/an/an/a 1.60n/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to RET


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM50300690
PNG
(CHEMBL576982 | N-(5-tert-Butyl-isoxazol-3-yl)-N'-{...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1
Show InChI InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)
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n/an/an/a 1.60n/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to PDGFRbeta


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50300690
PNG
(CHEMBL576982 | N-(5-tert-Butyl-isoxazol-3-yl)-N'-{...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1
Show InChI InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)
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n/an/an/a 1.60n/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to PDGFRalpha


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50300690
PNG
(CHEMBL576982 | N-(5-tert-Butyl-isoxazol-3-yl)-N'-{...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1
Show InChI InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)
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n/an/an/a 1.60n/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to FLT3


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50300690
PNG
(CHEMBL576982 | N-(5-tert-Butyl-isoxazol-3-yl)-N'-{...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1
Show InChI InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)
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n/an/an/a 1.60n/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to cKIT


J Med Chem 53: 6779-810 (2010)


Article DOI: 10.1021/jm100189a
BindingDB Entry DOI: 10.7270/Q29C6XPM
More data for this
Ligand-Target Pair