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Compile Data Set for Download or QSAR

Found 563 hits with Last Name = 'emanuel' and Initial = 'sl'   
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 (CDK2)


(Homo sapiens (Human))
BDBM6867
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3c ...)
Show SMILES Cc1ccc(F)c(C(=O)n2nc(Nc3ccc(cc3)S(N)(=O)=O)nc2N)c1F
Show InChI InChI=1S/C16H14F2N6O3S/c1-8-2-7-11(17)12(13(8)18)14(25)24-15(19)22-16(23-24)21-9-3-5-10(6-4-9)28(20,26)27/h2-7H,1H3,(H2,20,26,27)(H3,19,21,22,23)
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n/an/a 0.300n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM6870
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3f ...)
Show SMILES Cc1ccsc1C(=O)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N
Show InChI InChI=1S/C14H14N6O3S2/c1-8-6-7-24-11(8)12(21)20-13(15)18-14(19-20)17-9-2-4-10(5-3-9)25(16,22)23/h2-7H,1H3,(H2,16,22,23)(H3,15,17,18,19)
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n/an/a 0.400n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM6878
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3n ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=S)Nc1c(F)cccc1F
Show InChI InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
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n/an/a 0.5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM6878
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3n ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=S)Nc1c(F)cccc1F
Show InChI InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
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n/an/a 0.600n/an/an/an/a8.030



Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated ...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50214095
PNG
(CHEMBL248713 | CHEMBL511394 | N-((5-(3-(5-fluoro-1...)
Show SMILES CCNCc1cncc(c1)-c1cnc2n[nH]c(-c3nc4ccc(F)cc4[nH]3)c2c1
Show InChI InChI=1S/C21H18FN7/c1-2-23-8-12-5-13(10-24-9-12)14-6-16-19(28-29-20(16)25-11-14)21-26-17-4-3-15(22)7-18(17)27-21/h3-7,9-11,23H,2,8H2,1H3,(H,26,27)(H,25,28,29)
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n/an/a 0.700n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 17: 4297-302 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.029
BindingDB Entry DOI: 10.7270/Q20C4VGJ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50214115
PNG
(CHEMBL429478 | N-((5-(3-(5-methoxy-1H-benzo[d]imid...)
Show SMILES CCNCc1cncc(c1)-c1cnc2n[nH]c(-c3nc4ccc(OC)cc4[nH]3)c2c1
Show InChI InChI=1S/C22H21N7O/c1-3-23-9-13-6-14(11-24-10-13)15-7-17-20(28-29-21(17)25-12-15)22-26-18-5-4-16(30-2)8-19(18)27-22/h4-8,10-12,23H,3,9H2,1-2H3,(H,26,27)(H,25,28,29)
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n/an/a 0.800n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 17: 4297-302 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.029
BindingDB Entry DOI: 10.7270/Q20C4VGJ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50214108
PNG
(CHEMBL248712 | N-((5-(3-(5,6-difluoro-1H-benzo[d]i...)
Show SMILES CCNCc1cncc(c1)-c1cnc2n[nH]c(-c3nc4cc(F)c(F)cc4[nH]3)c2c1
Show InChI InChI=1S/C21H17F2N7/c1-2-24-7-11-3-12(9-25-8-11)13-4-14-19(29-30-20(14)26-10-13)21-27-17-5-15(22)16(23)6-18(17)28-21/h3-6,8-10,24H,2,7H2,1H3,(H,27,28)(H,26,29,30)
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n/an/a 1.10n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 17: 4297-302 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.029
BindingDB Entry DOI: 10.7270/Q20C4VGJ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50214100
PNG
(CHEMBL249303 | N-ethyl-N-((2-(5-(isoquinolin-4-yl)...)
Show SMILES CCN(CC)Cc1cccc2nc([nH]c12)-c1n[nH]c2ncc(cc12)-c1cncc2ccccc12
Show InChI InChI=1S/C27H25N7/c1-3-34(4-2)16-18-9-7-11-23-24(18)31-27(30-23)25-21-12-19(14-29-26(21)33-32-25)22-15-28-13-17-8-5-6-10-20(17)22/h5-15H,3-4,16H2,1-2H3,(H,30,31)(H,29,32,33)
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n/an/a 1.80n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 17: 4297-302 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.029
BindingDB Entry DOI: 10.7270/Q20C4VGJ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(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



Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50272844
PNG
(5-(Dimethyl-hydrazonomethyl)-N-[1-(3-fluoro-benzyl...)
Show SMILES CN(C)\N=C\c1c(N)ncnc1Nc1ccc2n(Cc3cccc(F)c3)ncc2c1
Show InChI InChI=1S/C21H21FN8/c1-29(2)26-11-18-20(23)24-13-25-21(18)28-17-6-7-19-15(9-17)10-27-30(19)12-14-4-3-5-16(22)8-14/h3-11,13H,12H2,1-2H3,(H3,23,24,25,28)/b26-11+
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n/an/a 2n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ErbB2


Bioorg Med Chem Lett 18: 4615-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.020
BindingDB Entry DOI: 10.7270/Q2XD11HN
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM6872
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3h ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1sccc1F
Show InChI InChI=1S/C13H11FN6O3S2/c14-9-5-6-24-10(9)11(21)20-12(15)18-13(19-20)17-7-1-3-8(4-2-7)25(16,22)23/h1-6H,(H2,16,22,23)(H3,15,17,18,19)
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n/an/a 2.10n/an/an/an/a8.030



Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated ...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50214107
PNG
((5-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)...)
Show SMILES CNCc1cncc(c1)-c1cnc2n[nH]c(-c3nc4cccc(COC)c4[nH]3)c2c1
Show InChI InChI=1S/C22H21N7O/c1-23-8-13-6-15(10-24-9-13)16-7-17-20(28-29-21(17)25-11-16)22-26-18-5-3-4-14(12-30-2)19(18)27-22/h3-7,9-11,23H,8,12H2,1-2H3,(H,26,27)(H,25,28,29)
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n/an/a 2.5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 17: 4297-302 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.029
BindingDB Entry DOI: 10.7270/Q20C4VGJ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071844
PNG
(CHEMBL3410875)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C56H77N9O7/c1-32(57-9)48(66)62-46(55(3,4)5)53(71)64-30-37-27-39(26-25-36(37)28-44(64)51(69)60-42-23-15-19-34-17-11-13-21-40(34)42)59-50(68)38-29-45(52(70)61-43-24-16-20-35-18-12-14-22-41(35)43)65(31-38)54(72)47(56(6,7)8)63-49(67)33(2)58-10/h11-14,17-18,21-22,25-27,32-33,38,42-47,57-58H,15-16,19-20,23-24,28-31H2,1-10H3,(H,59,68)(H,60,69)(H,61,70)(H,62,66)(H,63,67)/t32-,33-,38-,42+,43+,44-,45-,46+,47+/s2
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n/an/a 2.90n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50078359
PNG
(CHEMBL3414729)
Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn(nn1)[C@]1([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn2nn1)C(O)=O)C(O)=O |r|
Show InChI InChI=1/C64H80N16O12/c1-33(2)53(71-55(81)35(5)65-7)61(87)77-31-45-27-51(77)59(85)67-47(23-37-17-19-39-13-9-11-15-41(39)21-37)57(83)69-50(64(91)92)26-44-30-80(76-74-44)46-28-52(78(32-46)62(88)54(34(3)4)72-56(82)36(6)66-8)60(86)68-48(24-38-18-20-40-14-10-12-16-42(40)22-38)58(84)70-49(63(89)90)25-43-29-79(45)75-73-43/h9-22,29-30,33-36,45-54,65-66H,23-28,31-32H2,1-8H3,(H,67,85)(H,68,86)(H,69,83)(H,70,84)(H,71,81)(H,72,82)(H,89,90)(H,91,92)/t35-,36-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/s2
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n/an/a 3n/an/an/an/an/an/a



Ensemble Therapeutics Corp

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR2-3 (154 to 352 residues) (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay


J Med Chem 58: 2855-61 (2015)


Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50214099
PNG
(CHEMBL400569 | N-((5-(3-(5-(4-methylpiperazin-1-yl...)
Show SMILES CCNCc1cncc(c1)-c1cnc2[nH]nc(-c3nc4ccc(cc4[nH]3)N3CCN(C)CC3)c2c1
Show InChI InChI=1S/C26H29N9/c1-3-27-13-17-10-18(15-28-14-17)19-11-21-24(32-33-25(21)29-16-19)26-30-22-5-4-20(12-23(22)31-26)35-8-6-34(2)7-9-35/h4-5,10-12,14-16,27H,3,6-9,13H2,1-2H3,(H,30,31)(H,29,32,33)
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n/an/a 3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 17: 4297-302 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.029
BindingDB Entry DOI: 10.7270/Q20C4VGJ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM6871
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3g ...)
Show SMILES Cc1cc(C)c(s1)C(=O)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N
Show InChI InChI=1S/C15H16N6O3S2/c1-8-7-9(2)25-12(8)13(22)21-14(16)19-15(20-21)18-10-3-5-11(6-4-10)26(17,23)24/h3-7H,1-2H3,(H2,17,23,24)(H3,16,18,19,20)
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n/an/a 3.20n/an/an/an/a8.030



Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated ...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM6868
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3d ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)ccc(F)c1F
Show InChI InChI=1S/C15H11F3N6O3S/c16-9-5-6-10(17)12(18)11(9)13(25)24-14(19)22-15(23-24)21-7-1-3-8(4-2-7)28(20,26)27/h1-6H,(H2,20,26,27)(H3,19,21,22,23)
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n/an/a 3.20n/an/an/an/a8.030



Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated ...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM6880
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 4b ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)n(n1)C(=S)Nc1c(F)cccc1F
Show InChI InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-14(22-13(18)23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
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Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated ...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071846
PNG
(CHEMBL3410877)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C55H77N9O6/c1-32(56-9)48(65)61-46(54(3,4)5)52(69)63-30-37-27-38(26-25-36(37)28-44(63)50(67)59-42-23-15-19-34-17-11-13-21-40(34)42)58-39-29-45(51(68)60-43-24-16-20-35-18-12-14-22-41(35)43)64(31-39)53(70)47(55(6,7)8)62-49(66)33(2)57-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,56-58H,15-16,19-20,23-24,28-31H2,1-10H3,(H,59,67)(H,60,68)(H,61,65)(H,62,66)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071850
PNG
(CHEMBL3410808 | US9783573, Example 3)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)CCCC(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C60H84N10O8/c1-35(61-9)53(73)67-51(59(3,4)5)57(77)69-33-40-30-41(29-28-39(40)31-47(69)55(75)65-45-24-15-20-37-18-11-13-22-43(37)45)63-49(71)26-17-27-50(72)64-42-32-48(56(76)66-46-25-16-21-38-19-12-14-23-44(38)46)70(34-42)58(78)52(60(6,7)8)68-54(74)36(2)62-10/h11-14,18-19,22-23,28-30,35-36,42,45-48,51-52,61-62H,15-17,20-21,24-27,31-34H2,1-10H3,(H,63,71)(H,64,72)(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t35-,36-,42-,45+,46+,47-,48-,51+,52+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071847
PNG
(CHEMBL3410878)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)Oc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C55H76N8O7/c1-32(56-9)48(64)60-46(54(3,4)5)52(68)62-30-37-27-38(26-25-36(37)28-44(62)50(66)58-42-23-15-19-34-17-11-13-21-40(34)42)70-39-29-45(51(67)59-43-24-16-20-35-18-12-14-22-41(35)43)63(31-39)53(69)47(55(6,7)8)61-49(65)33(2)57-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,56-57H,15-16,19-20,23-24,28-31H2,1-10H3,(H,58,66)(H,59,67)(H,60,64)(H,61,65)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM6877
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3m ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C15H13F2N7O3S/c16-10-2-1-3-11(17)12(10)21-15(25)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,26)27/h1-7H,(H,21,25)(H2,19,26,27)(H3,18,20,22,23)
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Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated ...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071820
PNG
(CHEMBL3410871)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)C1(CCC1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C61H84N10O8/c1-35(62-9)51(72)68-49(59(3,4)5)55(76)70-33-40-30-41(27-26-39(40)31-47(70)53(74)66-45-24-15-20-37-18-11-13-22-43(37)45)64-57(78)61(28-17-29-61)58(79)65-42-32-48(54(75)67-46-25-16-21-38-19-12-14-23-44(38)46)71(34-42)56(77)50(60(6,7)8)69-52(73)36(2)63-10/h11-14,18-19,22-23,26-27,30,35-36,42,45-50,62-63H,15-17,20-21,24-25,28-29,31-34H2,1-10H3,(H,64,78)(H,65,79)(H,66,74)(H,67,75)(H,68,72)(H,69,73)/t35-,36-,42-,45+,46+,47-,48-,49+,50+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071849
PNG
(CHEMBL3410807)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NCCc1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C64H86N10O7/c1-38(65-9)56(75)71-54(63(3,4)5)61(80)73-36-45-33-46(30-29-44(45)34-52(73)59(78)69-50-23-15-19-41-17-11-13-21-48(41)50)68-58(77)43-27-25-40(26-28-43)31-32-67-47-35-53(60(79)70-51-24-16-20-42-18-12-14-22-49(42)51)74(37-47)62(81)55(64(6,7)8)72-57(76)39(2)66-10/h11-14,17-18,21-22,25-30,33,38-39,47,50-55,65-67H,15-16,19-20,23-24,31-32,34-37H2,1-10H3,(H,68,77)(H,69,78)(H,70,79)(H,71,75)(H,72,76)/t38-,39-,47-,50+,51+,52-,53-,54+,55+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071845
PNG
(CHEMBL3410876)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C56H77N9O7/c1-32(57-9)48(66)62-46(55(3,4)5)53(71)64-30-38-27-37(26-25-36(38)28-44(64)51(69)60-42-23-15-19-34-17-11-13-21-40(34)42)50(68)59-39-29-45(52(70)61-43-24-16-20-35-18-12-14-22-41(35)43)65(31-39)54(72)47(56(6,7)8)63-49(67)33(2)58-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,57-58H,15-16,19-20,23-24,28-31H2,1-10H3,(H,59,68)(H,60,69)(H,61,70)(H,62,66)(H,63,67)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM6869
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3e ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1cccs1
Show InChI InChI=1S/C13H12N6O3S2/c14-12-17-13(18-19(12)11(20)10-2-1-7-23-10)16-8-3-5-9(6-4-8)24(15,21)22/h1-7H,(H2,15,21,22)(H3,14,16,17,18)
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Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated ...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071843
PNG
(CHEMBL3410873)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)CNc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C57H80N10O7/c1-33(58-9)50(69)64-48(56(3,4)5)54(73)66-31-38-27-39(26-25-37(38)28-45(66)52(71)62-43-23-15-19-35-17-11-13-21-41(35)43)60-30-47(68)61-40-29-46(53(72)63-44-24-16-20-36-18-12-14-22-42(36)44)67(32-40)55(74)49(57(6,7)8)65-51(70)34(2)59-10/h11-14,17-18,21-22,25-27,33-34,40,43-46,48-49,58-60H,15-16,19-20,23-24,28-32H2,1-10H3,(H,61,68)(H,62,71)(H,63,72)(H,64,69)(H,65,70)/t33-,34-,40-,43+,44+,45-,46-,48+,49+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM6870
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3f ...)
Show SMILES Cc1ccsc1C(=O)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N
Show InChI InChI=1S/C14H14N6O3S2/c1-8-6-7-24-11(8)12(21)20-13(15)18-14(19-20)17-9-2-4-10(5-3-9)25(16,22)23/h2-7H,1H3,(H2,16,22,23)(H3,15,17,18,19)
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Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated ...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071821
PNG
(CHEMBL3410872 | US9783573, Example 6)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C57H78N10O8/c1-32(58-9)48(68)64-46(56(3,4)5)54(74)66-30-37-27-38(26-25-36(37)28-44(66)50(70)62-42-23-15-19-34-17-11-13-21-40(34)42)60-52(72)53(73)61-39-29-45(51(71)63-43-24-16-20-35-18-12-14-22-41(35)43)67(31-39)55(75)47(57(6,7)8)65-49(69)33(2)59-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,58-59H,15-16,19-20,23-24,28-31H2,1-10H3,(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,64,68)(H,65,69)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071848
PNG
(CHEMBL3410879)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)c1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C55H76N8O6/c1-32(56-9)48(64)60-46(54(3,4)5)52(68)62-30-38-27-36(25-26-37(38)28-44(62)50(66)58-42-23-15-19-34-17-11-13-21-40(34)42)39-29-45(51(67)59-43-24-16-20-35-18-12-14-22-41(35)43)63(31-39)53(69)47(55(6,7)8)61-49(65)33(2)57-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,56-57H,15-16,19-20,23-24,28-31H2,1-10H3,(H,58,66)(H,59,67)(H,60,64)(H,61,65)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50078360
PNG
(CHEMBL3414728)
Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r|
Show InChI InChI=1/C80H96N16O14/c1-45(81-9)69(97)87-67(79(3,4)5)75(103)93-41-57-37-65(93)73(101)83-61(35-49-19-25-51-15-11-13-17-53(51)31-49)71(99)85-63(77(105)106)33-47-23-29-60(30-24-47)110-44-56-40-96(92-90-56)58-38-66(94(42-58)76(104)68(80(6,7)8)88-70(98)46(2)82-10)74(102)84-62(36-50-20-26-52-16-12-14-18-54(52)32-50)72(100)86-64(78(107)108)34-48-21-27-59(28-22-48)109-43-55-39-95(57)91-89-55/h11-32,39-40,45-46,57-58,61-68,81-82H,33-38,41-44H2,1-10H3,(H,83,101)(H,84,102)(H,85,99)(H,86,100)(H,87,97)(H,88,98)(H,105,106)(H,107,108)/t45-,46-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68+/s2
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n/an/a 5n/an/an/an/an/an/a



Ensemble Therapeutics Corp

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR2-3 (154 to 352 residues) (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay


J Med Chem 58: 2855-61 (2015)


Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50377274
PNG
(CHEMBL402294)
Show SMILES CCO\N=C\c1c(N)ncnc1Nc1ccc2n(Cc3cccc(F)c3)ncc2c1
Show InChI InChI=1S/C21H20FN7O/c1-2-30-27-11-18-20(23)24-13-25-21(18)28-17-6-7-19-15(9-17)10-26-29(19)12-14-4-3-5-16(22)8-14/h3-11,13H,2,12H2,1H3,(H3,23,24,25,28)/b27-11+
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n/an/a 5n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 18: 3495-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.024
BindingDB Entry DOI: 10.7270/Q21G0N5V
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50214111
PNG
(4-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-...)
Show SMILES COCc1cccc2nc([nH]c12)-c1[nH]nc2ncc(cc12)-c1cncc2ccccc12
Show InChI InChI=1S/C24H18N6O/c1-31-13-15-6-4-8-20-21(15)28-24(27-20)22-18-9-16(11-26-23(18)30-29-22)19-12-25-10-14-5-2-3-7-17(14)19/h2-12H,13H2,1H3,(H,27,28)(H,26,29,30)
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n/an/a 5.60n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 17: 4297-302 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.029
BindingDB Entry DOI: 10.7270/Q20C4VGJ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071863
PNG
(CHEMBL3410874)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C56H78N10O7/c1-32(57-9)48(67)63-46(55(3,4)5)52(71)65-30-37-27-38(26-25-36(37)28-44(65)50(69)61-42-23-15-19-34-17-11-13-21-40(34)42)59-54(73)60-39-29-45(51(70)62-43-24-16-20-35-18-12-14-22-41(35)43)66(31-39)53(72)47(56(6,7)8)64-49(68)33(2)58-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,57-58H,15-16,19-20,23-24,28-31H2,1-10H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68)(H2,59,60,73)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/s2
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n/an/a 5.60n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50377285
PNG
(CHEMBL255237)
Show SMILES COCCO\N=C\c1c(N)ncnc1Nc1ccc2n(Cc3cccc(F)c3)ncc2c1
Show InChI InChI=1S/C22H22FN7O2/c1-31-7-8-32-28-12-19-21(24)25-14-26-22(19)29-18-5-6-20-16(10-18)11-27-30(20)13-15-3-2-4-17(23)9-15/h2-6,9-12,14H,7-8,13H2,1H3,(H3,24,25,26,29)/b28-12+
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n/an/a 6n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2


Bioorg Med Chem Lett 18: 3495-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.024
BindingDB Entry DOI: 10.7270/Q21G0N5V
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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 6.40n/an/an/an/a8.030



Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated ...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50377274
PNG
(CHEMBL402294)
Show SMILES CCO\N=C\c1c(N)ncnc1Nc1ccc2n(Cc3cccc(F)c3)ncc2c1
Show InChI InChI=1S/C21H20FN7O/c1-2-30-27-11-18-20(23)24-13-25-21(18)28-17-6-7-19-15(9-17)10-26-29(19)12-14-4-3-5-16(22)8-14/h3-11,13H,2,12H2,1H3,(H3,23,24,25,28)/b27-11+
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n/an/a 7n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2


Bioorg Med Chem Lett 18: 3495-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.024
BindingDB Entry DOI: 10.7270/Q21G0N5V
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50078354
PNG
(CHEMBL3414727)
Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r|
Show InChI InChI=1/C84H100N16O14/c1-49(85-3)75(101)91-73(57-17-7-5-8-18-57)81(107)97-45-63-41-71(97)79(105)87-67(39-53-23-29-55-15-11-13-21-59(55)35-53)77(103)89-69(83(109)110)37-51-27-33-66(34-28-51)114-48-62-44-100(96-94-62)64-42-72(98(46-64)82(108)74(58-19-9-6-10-20-58)92-76(102)50(2)86-4)80(106)88-68(40-54-24-30-56-16-12-14-22-60(56)36-54)78(104)90-70(84(111)112)38-52-25-31-65(32-26-52)113-47-61-43-99(63)95-93-61/h11-16,21-36,43-44,49-50,57-58,63-64,67-74,85-86H,5-10,17-20,37-42,45-48H2,1-4H3,(H,87,105)(H,88,106)(H,89,103)(H,90,104)(H,91,101)(H,92,102)(H,109,110)(H,111,112)/t49-,50-,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-/s2
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Ensemble Therapeutics Corp

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR2-3 (154 to 352 residues) (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay


J Med Chem 58: 2855-61 (2015)


Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50272845
PNG
(CHEMBL498133 | N-[1-(3-Fluoro-benzyl)-1H-indazol-5...)
Show SMILES Nc1ncnc(Nc2ccc3n(Cc4cccc(F)c4)ncc3c2)c1\C=N\N1CCOCC1
Show InChI InChI=1S/C23H23FN8O/c24-18-3-1-2-16(10-18)14-32-21-5-4-19(11-17(21)12-29-32)30-23-20(22(25)26-15-27-23)13-28-31-6-8-33-9-7-31/h1-5,10-13,15H,6-9,14H2,(H3,25,26,27,30)/b28-13+
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n/an/a 7n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ErbB2


Bioorg Med Chem Lett 18: 4615-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.020
BindingDB Entry DOI: 10.7270/Q2XD11HN
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50214119
PNG
(CHEMBL400568 | N-((5-(3-(4-(methoxymethyl)-1H-benz...)
Show SMILES CCCNCc1cncc(c1)-c1cnc2[nH]nc(-c3nc4cccc(COC)c4[nH]3)c2c1
Show InChI InChI=1S/C24H25N7O/c1-3-7-25-10-15-8-17(12-26-11-15)18-9-19-22(30-31-23(19)27-13-18)24-28-20-6-4-5-16(14-32-2)21(20)29-24/h4-6,8-9,11-13,25H,3,7,10,14H2,1-2H3,(H,28,29)(H,27,30,31)
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n/an/a 7.40n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 17: 4297-302 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.029
BindingDB Entry DOI: 10.7270/Q20C4VGJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50240214
PNG
(4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)-6-amin...)
Show SMILES CO\N=C\c1c(N)ncnc1Nc1ccc2n(Cc3cccc(F)c3)ncc2c1
Show InChI InChI=1S/C20H18FN7O/c1-29-26-10-17-19(22)23-12-24-20(17)27-16-5-6-18-14(8-16)9-25-28(18)11-13-3-2-4-15(21)7-13/h2-10,12H,11H2,1H3,(H3,22,23,24,27)/b26-10+
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n/an/a 8n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 18: 3495-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.024
BindingDB Entry DOI: 10.7270/Q21G0N5V
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50272881
PNG
(2-(4-((4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)...)
Show SMILES Nc1ncnc(Nc2ccc3n(Cc4cccc(F)c4)ncc3c2)c1\C=N\N1CCN(CCO)CC1
Show InChI InChI=1S/C25H28FN9O/c26-20-3-1-2-18(12-20)16-35-23-5-4-21(13-19(23)14-31-35)32-25-22(24(27)28-17-29-25)15-30-34-8-6-33(7-9-34)10-11-36/h1-5,12-15,17,36H,6-11,16H2,(H3,27,28,29,32)/b30-15+
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n/an/a 8n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ErbB2


Bioorg Med Chem Lett 18: 4615-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.020
BindingDB Entry DOI: 10.7270/Q2XD11HN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50240214
PNG
(4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)-6-amin...)
Show SMILES CO\N=C\c1c(N)ncnc1Nc1ccc2n(Cc3cccc(F)c3)ncc2c1
Show InChI InChI=1S/C20H18FN7O/c1-29-26-10-17-19(22)23-12-24-20(17)27-16-5-6-18-14(8-16)9-25-28(18)11-13-3-2-4-15(21)7-13/h2-10,12H,11H2,1H3,(H3,22,23,24,27)/b26-10+
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n/an/a 8n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human EGFR expressed in SF9 cells


Bioorg Med Chem Lett 18: 4615-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.020
BindingDB Entry DOI: 10.7270/Q2XD11HN
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50078358
PNG
(CHEMBL3414723)
Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=O)CCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(NC(=O)CCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r|
Show InChI InChI=1/C74H94N18O14/c1-41(2)63(83-65(95)43(5)75-7)71(101)89-39-53-35-59(89)69(99)79-55(31-45-15-11-9-12-16-45)67(97)81-57(73(103)104)33-47-19-23-50(24-20-47)78-62(94)30-28-52-38-92(88-86-52)54-36-60(90(40-54)72(102)64(42(3)4)84-66(96)44(6)76-8)70(100)80-56(32-46-17-13-10-14-18-46)68(98)82-58(74(105)106)34-48-21-25-49(26-22-48)77-61(93)29-27-51-37-91(53)87-85-51/h9-26,37-38,41-44,53-60,63-64,75-76H,27-36,39-40H2,1-8H3,(H,77,93)(H,78,94)(H,79,99)(H,80,100)(H,81,97)(H,82,98)(H,83,95)(H,84,96)(H,103,104)(H,105,106)/t43-,44-,53-,54-,55-,56-,57-,58-,59-,60-,63-,64-/s2
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n/an/a 8n/an/an/an/an/an/a



Ensemble Therapeutics Corp

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay


J Med Chem 58: 2855-61 (2015)


Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50272847
PNG
(CHEMBL498134 | N4-(1-(3-fluorobenzyl)-1H-indazol-5...)
Show SMILES CN1CCN(CC1)\N=C\c1c(N)ncnc1Nc1ccc2n(Cc3cccc(F)c3)ncc2c1
Show InChI InChI=1S/C24H26FN9/c1-32-7-9-33(10-8-32)29-14-21-23(26)27-16-28-24(21)31-20-5-6-22-18(12-20)13-30-34(22)15-17-3-2-4-19(25)11-17/h2-6,11-14,16H,7-10,15H2,1H3,(H3,26,27,28,31)/b29-14+
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n/an/a 8n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ErbB2


Bioorg Med Chem Lett 18: 4615-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.020
BindingDB Entry DOI: 10.7270/Q2XD11HN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50272844
PNG
(5-(Dimethyl-hydrazonomethyl)-N-[1-(3-fluoro-benzyl...)
Show SMILES CN(C)\N=C\c1c(N)ncnc1Nc1ccc2n(Cc3cccc(F)c3)ncc2c1
Show InChI InChI=1S/C21H21FN8/c1-29(2)26-11-18-20(23)24-13-25-21(18)28-17-6-7-19-15(9-17)10-27-30(19)12-14-4-3-5-16(22)8-14/h3-11,13H,12H2,1-2H3,(H3,23,24,25,28)/b26-11+
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n/an/a 8n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human EGFR expressed in SF9 cells


Bioorg Med Chem Lett 18: 4615-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.020
BindingDB Entry DOI: 10.7270/Q2XD11HN
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM6867
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3c ...)
Show SMILES Cc1ccc(F)c(C(=O)n2nc(Nc3ccc(cc3)S(N)(=O)=O)nc2N)c1F
Show InChI InChI=1S/C16H14F2N6O3S/c1-8-2-7-11(17)12(13(8)18)14(25)24-15(19)22-16(23-24)21-9-3-5-10(6-4-9)28(20,26)27/h2-7H,1H3,(H2,20,26,27)(H3,19,21,22,23)
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n/an/a 8n/an/an/an/a8.030



Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated ...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50214110
PNG
(4-(3-(5-morpholino-1H-benzo[d]imidazol-2-yl)-1H-py...)
Show SMILES C1CN(CCO1)c1ccc2nc([nH]c2c1)-c1n[nH]c2ncc(cc12)-c1cncc2ccccc12
Show InChI InChI=1S/C26H21N7O/c1-2-4-19-16(3-1)13-27-15-21(19)17-11-20-24(31-32-25(20)28-14-17)26-29-22-6-5-18(12-23(22)30-26)33-7-9-34-10-8-33/h1-6,11-15H,7-10H2,(H,29,30)(H,28,31,32)
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n/an/a 8.5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 17: 4297-302 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.029
BindingDB Entry DOI: 10.7270/Q20C4VGJ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50214117
PNG
(CHEMBL400906 | N-methyl(5-(3-(5-(trifluoromethoxy)...)
Show SMILES CNCc1cncc(c1)-c1cnc2[nH]nc(-c3nc4ccc(OC(F)(F)F)cc4[nH]3)c2c1
Show InChI InChI=1S/C21H16F3N7O/c1-25-7-11-4-12(9-26-8-11)13-5-15-18(30-31-19(15)27-10-13)20-28-16-3-2-14(6-17(16)29-20)32-21(22,23)24/h2-6,8-10,25H,7H2,1H3,(H,28,29)(H,27,30,31)
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n/an/a 9n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 17: 4297-302 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.029
BindingDB Entry DOI: 10.7270/Q20C4VGJ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50078359
PNG
(CHEMBL3414729)
Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn(nn1)[C@]1([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn2nn1)C(O)=O)C(O)=O |r|
Show InChI InChI=1/C64H80N16O12/c1-33(2)53(71-55(81)35(5)65-7)61(87)77-31-45-27-51(77)59(85)67-47(23-37-17-19-39-13-9-11-15-41(39)21-37)57(83)69-50(64(91)92)26-44-30-80(76-74-44)46-28-52(78(32-46)62(88)54(34(3)4)72-56(82)36(6)66-8)60(86)68-48(24-38-18-20-40-14-10-12-16-42(40)22-38)58(84)70-49(63(89)90)25-43-29-79(45)75-73-43/h9-22,29-30,33-36,45-54,65-66H,23-28,31-32H2,1-8H3,(H,67,85)(H,68,86)(H,69,83)(H,70,84)(H,71,81)(H,72,82)(H,89,90)(H,91,92)/t35-,36-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/s2
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n/an/a 9n/an/an/an/an/an/a



Ensemble Therapeutics Corp

Curated by ChEMBL


Assay Description
Inhibition of XIAP BIR2-3 (125 to 356 residues) C202A/C213G mutant (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarizat...


J Med Chem 58: 2855-61 (2015)


Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0
More data for this
Ligand-Target Pair
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