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BDBM476720

E3L020419
Internal ID: BDB020419
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB020419/BDB020419.sdf
Basic Properties
Compound ID
E3L020419
Internal ID
BDB020419
Molecular formula
C29H36N8O3
Molecular weight
544.660000
Exact mass
544.291037
XLogP
4.2405
TPSA
134.4900
HBA / HBD
6 / 5
Rotatable bonds
9
Heavy atoms / rings
40 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
WMCXSDYNICXFAU-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)NC(C)CN(C)C)C4(C)C)c2)cc1
Aliases
BDBM476720 (preferred) N-[1-(dimethylamino)propan-2-yl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (source_name) BDBM476720 (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:BDBM476720 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476720 Open - 10.7270/Q2QZ2F2T
PubChem CID124134169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)NC(C)CN(C)C)C4(C)C)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020419/BDB020419.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020419/BDB020419.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020419/BDB020419.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020419/BDB020419.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020419/BDB020419.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM476720 IC50 <100 nM High DOI: 10.7270/Q2QZ2F2T 1