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BDBM50528812 CHEMBL4582951

SMILES: CN(C)C\C=C\C(=O)Nc1ccc(nc1)C(=O)N[C@@]1(C)CCC[C@H](C1)Nc1ncc(Cl)c(n1)-c1c[nH]c2ccccc12

InChI Key: InChIKey=SCJNYBYSTCRPAO-LXBQGUBHSA-N

Data: 1 KI  8 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50528812   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
CDK7/Cyclin H/MNAT1


(Homo sapiens (Human))		BDBM50528812
PNG
(CHEMBL4582951)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(nc1)C(=O)N[C@@]1(C)CCC[C@H](C1)Nc1ncc(Cl)c(n1)-c1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1
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 17n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) using 5-FAM YSPTSPSYSPTSPSYSPTSPSKKKK as substrate

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126637
More data for this
Ligand-Target Pair
CDK7/Cyclin H/MNAT1


(Homo sapiens (Human))		BDBM50528812
PNG
(CHEMBL4582951)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(nc1)C(=O)N[C@@]1(C)CCC[C@H](C1)Nc1ncc(Cl)c(n1)-c1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1
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n/an/an/an/a 13n/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin)

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126637
More data for this
Ligand-Target Pair
CDK7/Cyclin H/MNAT1


(Homo sapiens (Human))		BDBM50528812
PNG
(CHEMBL4582951)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(nc1)C(=O)N[C@@]1(C)CCC[C@H](C1)Nc1ncc(Cl)c(n1)-c1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1
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n/an/a 84n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) using 5-FAM YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of Km ATP

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126637
More data for this
Ligand-Target Pair
CDK7/Cyclin H/MNAT1


(Homo sapiens (Human))		BDBM50528812
PNG
(CHEMBL4582951)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(nc1)C(=O)N[C@@]1(C)CCC[C@H](C1)Nc1ncc(Cl)c(n1)-c1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1
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n/an/a 84n/an/an/an/an/an/a



Lebanese American University

Curated by ChEMBL


Assay Description
Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) pre incubated up to 60 mins followed by substrate and ATP addition

J Med Chem 63: 7458-7474 (2020)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 12


(Homo sapiens)		BDBM50528812
PNG
(CHEMBL4582951)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(nc1)C(=O)N[C@@]1(C)CCC[C@H](C1)Nc1ncc(Cl)c(n1)-c1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Competitive irreversible inhibition of CDK12/cyclinK (unknown origin) in presence of Km ATP

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126637
More data for this
Ligand-Target Pair
Protein cereblon/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50528812
PNG
(CHEMBL4582951)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(nc1)C(=O)N[C@@]1(C)CCC[C@H](C1)Nc1ncc(Cl)c(n1)-c1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1
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n/an/a 2.12E+3n/an/an/an/an/an/a



Lebanese American University

Curated by ChEMBL


Assay Description
Inhibition of CDK2 (unknown origin)

J Med Chem 63: 7458-7474 (2020)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))		BDBM50528812
PNG
(CHEMBL4582951)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(nc1)C(=O)N[C@@]1(C)CCC[C@H](C1)Nc1ncc(Cl)c(n1)-c1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1
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n/an/a 914n/an/an/an/an/an/a



Lebanese American University

Curated by ChEMBL


Assay Description
Inhibition of CDK9 (unknown origin)

J Med Chem 63: 7458-7474 (2020)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 12


(Homo sapiens)		BDBM50528812
PNG
(CHEMBL4582951)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(nc1)C(=O)N[C@@]1(C)CCC[C@H](C1)Nc1ncc(Cl)c(n1)-c1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1
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n/an/a 204n/an/an/an/an/an/a



Lebanese American University

Curated by ChEMBL


Assay Description
Inhibition of CDK12 (unknown origin)

J Med Chem 63: 7458-7474 (2020)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))		BDBM50528812
PNG
(CHEMBL4582951)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(nc1)C(=O)N[C@@]1(C)CCC[C@H](C1)Nc1ncc(Cl)c(n1)-c1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1
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n/an/a 914n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Competitive irreversible inhibition of CDK9/cyclin T (unknown origin) in presence of Km ATP

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126637
More data for this
Ligand-Target Pair
CDK7/Cyclin H/MNAT1


(Homo sapiens (Human))		BDBM50528812
PNG
(CHEMBL4582951)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(nc1)C(=O)N[C@@]1(C)CCC[C@H](C1)Nc1ncc(Cl)c(n1)-c1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1
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n/an/a 590n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) using 5-FAM YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of 2 mM ATP

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126637
More data for this
Ligand-Target Pair