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BDBM476755

E3L020450
Internal ID: BDB020450
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB020450/BDB020450.sdf
Basic Properties
Compound ID
E3L020450
Internal ID
BDB020450
Molecular formula
C24H33N7O3
Molecular weight
467.574000
Exact mass
467.264488
XLogP
2.5073
TPSA
111.6000
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 3
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
WNOMOCPKNZTWEZ-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(C(=O)Nc2nn(C)c3c2CN(C(=O)NC(C)CN(C)C)C3(C)C)cc1
Aliases
BDBM476755 (preferred) N-[1-(dimethylamino)propan-2-yl]-1,6,6-trimethyl-3-[[4-(prop-2-enoylamino)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide (source_name) BDBM476755 (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:BDBM476755 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476755 Open - 10.7270/Q2QZ2F2T
PubChem CID137497918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc(C(=O)Nc2nn(C)c3c2CN(C(=O)NC(C)CN(C)C)C3(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020450/BDB020450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020450/BDB020450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020450/BDB020450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020450/BDB020450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020450/BDB020450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM476755 IC50 >500 nM Uncertain DOI: 10.7270/Q2QZ2F2T 1