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Cdk9-IN-12

E3L061233
Internal ID: BDB061233
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061233/BDB061233.sdf
Basic Properties
Compound ID
E3L061233
Internal ID
BDB061233
Molecular formula
C21H19ClN4O
Molecular weight
378.863000
Exact mass
378.124739
XLogP
4.7322
TPSA
73.8300
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
SHDGEOLPEYTGCG-FQEVSTJZSA-N
SMILES
Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
Aliases
BDBM50578022 (preferred) Cdk9-IN-12 (source_name) BDBM50578022 (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:BDBM50578022 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50578022 Open - 10.1021/acs.jmedchem.1c01148 PMID: 34477384
PubChem CID162640599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061233/BDB061233.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061233/BDB061233.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061233/BDB061233.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061233/BDB061233.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061233/BDB061233.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50578022 IC50 >1000 nM Moderate DOI: 10.1021/acs.jmedchem.1c01148
PMID: 34477384 		1