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BDBM572077

E3L027544
Internal ID: BDB027544
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB027544/BDB027544.sdf
Basic Properties
Compound ID
E3L027544
Internal ID
BDB027544
Molecular formula
C21H20N6O3
Molecular weight
404.430000
Exact mass
404.159689
XLogP
1.7692
TPSA
120.0800
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
QOHQFRKLSIBCRS-MRXNPFEDSA-N
SMILES
C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(=O)[nH]c4n3)C2)cc1
Aliases
BDBM572077 (preferred) N-[4-[(3R)-3-[(7-oxo-8H-pyrido[2,3-d]pyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (source_name) BDBM572077 (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:BDBM572077 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM572077 Open - 10.7270/Q2CF9TBB
PubChem CID151619993 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(=O)[nH]c4n3)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027544/BDB027544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027544/BDB027544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027544/BDB027544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027544/BDB027544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027544/BDB027544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM572077 IC50 5500 nM Low DOI: 10.7270/Q2CF9TBB 1