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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50043860   
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 1 (CDK1)


(Homo sapiens (Human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/s2
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Article
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n/an/a 30n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM5931
PNG
(BMS-387072 | CHEMBL296468 | N-(5-{[(5-tert-butyl-1...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
Show InChI InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
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Article
PubMed
n/an/a 480n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM6860
PNG
(6-bromo-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^...)
Show SMILES Brc1ccc2c(c1)[nH]c1c3[nH]c4ccccc4c3c3C(=O)NC(=O)c3c21
Show InChI InChI=1S/C20H10BrN3O2/c21-8-5-6-10-12(7-8)23-18-14(10)16-15(19(25)24-20(16)26)13-9-3-1-2-4-11(9)22-17(13)18/h1-7,22-23H,(H,24,25,26)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50447511
PNG
(CHEMBL3115672)
Show SMILES Clc1ccc2C[C@@H](Cc2c1)NCc1cc(NC(=O)Nc2cccc3C(=O)N4CCCC4c23)[nH]n1
Show InChI InChI=1/C25H25ClN6O2/c26-16-7-6-14-10-17(11-15(14)9-16)27-13-18-12-22(31-30-18)29-25(34)28-20-4-1-3-19-23(20)21-5-2-8-32(21)24(19)33/h1,3-4,6-7,9,12,17,21,27H,2,5,8,10-11,13H2,(H3,28,29,30,31,34)/t17-,21?/s2
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n/an/a 1.18E+4n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50447513
PNG
(CHEMBL2001835)
Show SMILES Nc1ccc2c(c1)[nH]c1ccccc1c2=S
Show InChI InChI=1S/C13H10N2S/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13(10)16/h1-7H,14H2,(H,15,16)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB (unknown origin)


J Med Chem 57: 578-99 (2014)


Article DOI: 10.1021/jm401073p
BindingDB Entry DOI: 10.7270/Q28W3FSW
More data for this
Ligand-Target Pair