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BDBM476719

E3L020418
Internal ID: BDB020418
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB020418/BDB020418.sdf
Basic Properties
Compound ID
E3L020418
Internal ID
BDB020418
Molecular formula
C29H34N8O3
Molecular weight
542.644000
Exact mass
542.275387
XLogP
3.9482
TPSA
125.7000
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
OLQDVCOUWQVVHA-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N3CCN(C)CC3)C4(C)C)c2)cc1
Aliases
BDBM476719 (preferred) N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide (source_name) BDBM476719 (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:BDBM476719 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476719 Open - 10.7270/Q2QZ2F2T
PubChem CID121444081 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)N3CCN(C)CC3)C4(C)C)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020418/BDB020418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020418/BDB020418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020418/BDB020418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020418/BDB020418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020418/BDB020418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM476719 IC50 <100 nM High DOI: 10.7270/Q2QZ2F2T 1