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BDBM50526803

E3L059221
Internal ID: BDB059221
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059221/BDB059221.sdf
Basic Properties
Compound ID
E3L059221
Internal ID
BDB059221
Molecular formula
C34H38N8O3
Molecular weight
606.731000
Exact mass
606.306687
XLogP
5.5933
TPSA
134.4900
HBA / HBD
6 / 5
Rotatable bonds
10
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 7.60000000 nM
2 activity record(s) imported
InChIKey
VBYGXNURPHQSPG-MUUNZHRXSA-N
SMILES
C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)c2)cc1
Aliases
BDBM50526803 (preferred) N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (source_name) BDBM50526803 (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:BDBM50526803 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50526803 Open - 10.7270/Q2QZ2F2T; 10.1021/acs.jmedchem.9b01985 PMID: 32150405
PubChem CID121444083 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)N[C@H](CN(C)C)c3ccccc3)C4(C)C)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059221/BDB059221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059221/BDB059221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059221/BDB059221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059221/BDB059221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059221/BDB059221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50526803 IC50 <100 nM High DOI: 10.7270/Q2QZ2F2T 1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50526803 IC50 7.6 nM Very high DOI: 10.1021/acs.jmedchem.9b01985
PMID: 32150405 		1