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BDBM50193104 CHEMBL3905910

SMILES: CN1CC[C@H]([C@@H]1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(cc1Cl)C(F)(F)F

InChI Key: InChIKey=MRPGRAKIAJJGMM-OCCSQVGLSA-N

Data: 7 IC50

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 7 hits for monomerid = 50193104   
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
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50193104
PNG
(CHEMBL3905910)
Show SMILES CN1CC[C@H]([C@@H]1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(cc1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CDK9/cyclin T (unknown origin)


J Med Chem 59: 8667-8684 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00150
BindingDB Entry DOI: 10.7270/Q2G73GP8
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50193104
PNG
(CHEMBL3905910)
Show SMILES CN1CC[C@H]([C@@H]1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(cc1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1
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PubMed
n/an/a 25n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B (unknown origin)


J Med Chem 59: 8667-8684 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00150
BindingDB Entry DOI: 10.7270/Q2G73GP8
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50193104
PNG
(CHEMBL3905910)
Show SMILES CN1CC[C@H]([C@@H]1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(cc1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1
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PC sid
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PubMed
n/an/a 90n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant CDK4/cyclin D1 (unknown origin)


J Med Chem 59: 8667-8684 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00150
BindingDB Entry DOI: 10.7270/Q2G73GP8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50193104
PNG
(CHEMBL3905910)
Show SMILES CN1CC[C@H]([C@@H]1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(cc1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1
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n/an/a<100n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human CDK1


Bioorg Med Chem 27: 677-685 (2019)


Article DOI: 10.1016/j.bmc.2019.01.027
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6


(Homo sapiens (Human))
BDBM50193104
PNG
(CHEMBL3905910)
Show SMILES CN1CC[C@H]([C@@H]1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(cc1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1
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n/an/a<100n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human CDK6


Bioorg Med Chem 27: 677-685 (2019)


Article DOI: 10.1016/j.bmc.2019.01.027
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50193104
PNG
(CHEMBL3905910)
Show SMILES CN1CC[C@H]([C@@H]1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(cc1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a<100n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human CDK9


Bioorg Med Chem 27: 677-685 (2019)


Article DOI: 10.1016/j.bmc.2019.01.027
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50193104
PNG
(CHEMBL3905910)
Show SMILES CN1CC[C@H]([C@@H]1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(cc1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1
PDB
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NCI pathway
Reactome pathway
KEGG

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<100n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human CDK4


Bioorg Med Chem 27: 677-685 (2019)


Article DOI: 10.1016/j.bmc.2019.01.027
More data for this
Ligand-Target Pair