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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50018748   
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
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM6866
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
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n/an/a 2n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 2


(Homo sapiens (Human))
BDBM142744
PNG
(US8937095, 6)
Show SMILES CCNC(=O)C#Cc1ccc2\C(=C(\Nc3ccc(CN(C)C)cc3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C29H28N4O2/c1-4-30-26(34)17-13-20-12-16-24-25(18-20)32-29(35)27(24)28(22-8-6-5-7-9-22)31-23-14-10-21(11-15-23)19-33(2)3/h5-12,14-16,18,31H,4,19H2,1-3H3,(H,30,34)(H,32,35)/b28-27-
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n/an/a 4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM50612029
PNG
(CHEMBL5278077)
Show SMILES NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1
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n/an/a 5.40n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM92841
PNG
(Bisanilinopyrimidine, 9m | US9249124, 57)
Show SMILES NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C17H13ClFN5O/c18-12-3-1-2-4-14(12)23-16-13(19)9-21-17(24-16)22-11-7-5-10(6-8-11)15(20)25/h1-9H,(H2,20,25)(H2,21,22,23,24)
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n/an/a 5.70n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM6866
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
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n/an/a 6n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM6866
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
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n/an/a 11n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B


(Homo sapiens (Human))
BDBM50612029
PNG
(CHEMBL5278077)
Show SMILES NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1
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n/an/a 14n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM6866
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
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n/an/a 15n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Aurora kinase C


(Homo sapiens (Human))
BDBM142744
PNG
(US8937095, 6)
Show SMILES CCNC(=O)C#Cc1ccc2\C(=C(\Nc3ccc(CN(C)C)cc3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C29H28N4O2/c1-4-30-26(34)17-13-20-12-16-24-25(18-20)32-29(35)27(24)28(22-8-6-5-7-9-22)31-23-14-10-21(11-15-23)19-33(2)3/h5-12,14-16,18,31H,4,19H2,1-3H3,(H,30,34)(H,32,35)/b28-27-
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n/an/a 15n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM92841
PNG
(Bisanilinopyrimidine, 9m | US9249124, 57)
Show SMILES NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C17H13ClFN5O/c18-12-3-1-2-4-14(12)23-16-13(19)9-21-17(24-16)22-11-7-5-10(6-8-11)15(20)25/h1-9H,(H2,20,25)(H2,21,22,23,24)
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n/an/a 16n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM142744
PNG
(US8937095, 6)
Show SMILES CCNC(=O)C#Cc1ccc2\C(=C(\Nc3ccc(CN(C)C)cc3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C29H28N4O2/c1-4-30-26(34)17-13-20-12-16-24-25(18-20)32-29(35)27(24)28(22-8-6-5-7-9-22)31-23-14-10-21(11-15-23)19-33(2)3/h5-12,14-16,18,31H,4,19H2,1-3H3,(H,30,34)(H,32,35)/b28-27-
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n/an/a 25n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM142744
PNG
(US8937095, 6)
Show SMILES CCNC(=O)C#Cc1ccc2\C(=C(\Nc3ccc(CN(C)C)cc3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C29H28N4O2/c1-4-30-26(34)17-13-20-12-16-24-25(18-20)32-29(35)27(24)28(22-8-6-5-7-9-22)31-23-14-10-21(11-15-23)19-33(2)3/h5-12,14-16,18,31H,4,19H2,1-3H3,(H,30,34)(H,32,35)/b28-27-
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n/an/a 25n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM92841
PNG
(Bisanilinopyrimidine, 9m | US9249124, 57)
Show SMILES NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C17H13ClFN5O/c18-12-3-1-2-4-14(12)23-16-13(19)9-21-17(24-16)22-11-7-5-10(6-8-11)15(20)25/h1-9H,(H2,20,25)(H2,21,22,23,24)
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n/an/a 33n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50185000
PNG
(CHEMBL3823844 | US10351548, Compound SA16)
Show SMILES Fc1ccc(Cn2cccc(C(=O)N[C@@H](C(=O)Nc3ccc4NC(=O)\C(=C/c5cnc[nH]5)c4c3)c3ccccc3)c2=O)cc1F |r|
Show InChI InChI=1S/C33H24F2N6O4/c34-26-10-8-19(13-27(26)35)17-41-12-4-7-23(33(41)45)30(42)40-29(20-5-2-1-3-6-20)32(44)38-21-9-11-28-24(14-21)25(31(43)39-28)15-22-16-36-18-37-22/h1-16,18,29H,17H2,(H,36,37)(H,38,44)(H,39,43)(H,40,42)/b25-15-/t29-/m1/s1
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n/an/a 35n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50612029
PNG
(CHEMBL5278077)
Show SMILES NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1
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n/an/a 51n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50307127
PNG
((3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-I...)
Show SMILES CN(C)S(=O)(=O)c1ccc2NC(=O)\C(=C/c3cc4CCCCc4[nH]3)c2c1
Show InChI InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10-
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n/an/a 280n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50185000
PNG
(CHEMBL3823844 | US10351548, Compound SA16)
Show SMILES Fc1ccc(Cn2cccc(C(=O)N[C@@H](C(=O)Nc3ccc4NC(=O)\C(=C/c5cnc[nH]5)c4c3)c3ccccc3)c2=O)cc1F |r|
Show InChI InChI=1S/C33H24F2N6O4/c34-26-10-8-19(13-27(26)35)17-41-12-4-7-23(33(41)45)30(42)40-29(20-5-2-1-3-6-20)32(44)38-21-9-11-28-24(14-21)25(31(43)39-28)15-22-16-36-18-37-22/h1-16,18,29H,17H2,(H,36,37)(H,38,44)(H,39,43)(H,40,42)/b25-15-/t29-/m1/s1
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n/an/a 416n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair