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Cdk12-IN-E9

E3L059459
Internal ID: BDB059459
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059459/BDB059459.sdf
Basic Properties
Compound ID
E3L059459
Internal ID
BDB059459
Molecular formula
C24H30N6O2
Molecular weight
434.544000
Exact mass
434.243024
XLogP
3.9011
TPSA
94.7900
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
CDCHESFKYUNJPV-FQEVSTJZSA-N
SMILES
C=CC(=O)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1
Aliases
BDBM50528815 (preferred) Cdk12-IN-E9 (source_name) BDBM50528815 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50528815 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50528815 Open - 10.1016/j.bmcl.2019.126637 PMID: 31477350
PubChem CID122596923 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059459/BDB059459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059459/BDB059459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059459/BDB059459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059459/BDB059459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059459/BDB059459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50528815 IC50 1200 nM Low DOI: 10.1016/j.bmcl.2019.126637
PMID: 31477350 		1