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Cdk1 inhibitor

E3L054389
Internal ID: BDB054389
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB054389/BDB054389.sdf
Basic Properties
Compound ID
E3L054389
Internal ID
BDB054389
Molecular formula
C17H11ClN2O
Molecular weight
294.741000
Exact mass
294.055991
XLogP
4.3140
TPSA
44.8900
HBA / HBD
1 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 16000.00000000 nM
2 activity record(s) imported
InChIKey
QJKBRWSJWQVKLY-UKTHLTGXSA-N
SMILES
O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12
Aliases
BDBM50375670 (preferred) Cdk1 inhibitor (source_name) BDBM50375670 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50375670 medium
; target=Aurora kinase A
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50375670 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50375670 Open - 10.1021/acs.jmedchem.8b00049 PMID: 30234987
PubChem CID5472558 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054389/BDB054389.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054389/BDB054389.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054389/BDB054389.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054389/BDB054389.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054389/BDB054389.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50375670 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50375670 IC50 16000 nM Low DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1