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BDBM476732

E3L020431
Internal ID: BDB020431
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB020431/BDB020431.sdf
Basic Properties
Compound ID
E3L020431
Internal ID
BDB020431
Molecular formula
C28H33N7O3
Molecular weight
515.618000
Exact mass
515.264488
XLogP
3.8497
TPSA
122.4600
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
STSHHEUAGAQVAK-JOCHJYFZSA-N
SMILES
C=CC(=O)Nc1cccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c1
Aliases
BDBM476732 (preferred) N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[3-(prop-2-enoylamino)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (source_name) BDBM476732 (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:BDBM476732 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476732 Open - 10.7270/Q2QZ2F2T
PubChem CID121443964 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1cccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020431/BDB020431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020431/BDB020431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020431/BDB020431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020431/BDB020431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020431/BDB020431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM476732 IC50 <100 nM High DOI: 10.7270/Q2QZ2F2T 1