BindingDB logo
myBDB logout

BDBM50193086 CHEMBL3969723

SMILES: CN1CC[C@H]([C@@H]1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl

InChI Key: InChIKey=QLUYMIVVAYRECT-XGJSPVFONA-N

Data: 8 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 8 hits for monomerid = 50193086   
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
CDK2/CycE


(Homo sapiens (Human))
BDBM50193086
PNG
(CHEMBL3969723)
Show SMILES CN1CC[C@H]([C@@H]1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/s2
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.54E+3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CDK2/cyclin E expressed in baculovirus infected Sf9 insect cells using retinoblastoma (792 to 928 residues) as substrate after 30...


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 2 (CDK2)


(Homo sapiens (Human))
BDBM50193086
PNG
(CHEMBL3969723)
Show SMILES CN1CC[C@H]([C@@H]1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 224n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged CDK2/cyclin A expressed in baculovirus expression system using retinoblastoma (792 to 928 resid...


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))
BDBM50193086
PNG
(CHEMBL3969723)
Show SMILES CN1CC[C@H]([C@@H]1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/s2
PDB
MMDB

Reactome pathway
KEGG

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 79n/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))
BDBM50193086
PNG
(CHEMBL3969723)
Show SMILES CN1CC[C@H]([C@@H]1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 63n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay


J Med Chem 61: 1664-1687 (2018)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50193086
PNG
(CHEMBL3969723)
Show SMILES CN1CC[C@H]([C@@H]1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 63n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged CDK4/cyclin D1 expressed in baculovirus infected Sf9 insect cells using retinoblastoma (792 to 928 residues...


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 9 (CDK9)


(Homo sapiens (Human))
BDBM50193086
PNG
(CHEMBL3969723)
Show SMILES CN1CC[C@H]([C@@H]1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/s2
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 20n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CDK9 (1 to 372 residues)/cyclin T1 (1 to 726 residues) in presence of 33P-ATP by scintillation counting analysis


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 9 (CDK9)


(Homo sapiens (Human))
BDBM50193086
PNG
(CHEMBL3969723)
Show SMILES CN1CC[C@H]([C@@H]1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/s2
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 20n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of human SPPL2a expressed in human U2OS cells using EGFP-labeled TNFalpha (1 to 76 residues) NTF as substrate after 24 hrs by Hoechst stai...


J Med Chem 61: 1664-1687 (2018)

More data for this
Ligand-Target Pair
CDK-activating kinase assembly factor MAT1/Cyclin H/Cyclin-dependent kinase 7


(Homo sapiens (Human))
BDBM50193086
PNG
(CHEMBL3969723)
Show SMILES CN1CC[C@H]([C@@H]1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3/t12-,14+/s2
PDB

KEGG

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.87E+3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CDK7/cyclin H/MAT1 (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