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BDBM525412

E3L022475
Internal ID: BDB022475
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB022475/BDB022475.sdf
Basic Properties
Compound ID
E3L022475
Internal ID
BDB022475
Molecular formula
C26H26N6O2
Molecular weight
454.534000
Exact mass
454.211724
XLogP
4.6151
TPSA
102.1500
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
RTFSYHAIVUXTEI-IZZDOVSWSA-N
SMILES
CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4ccccc34)c2)cc1
Aliases
BDBM525412 (preferred) 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-(1H-indazol-3-ylamino)phenyl]benzamide (source_name) BDBM525412 (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:BDBM525412 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525412 Open - 10.7270/Q2W66PXD
PubChem CID134562621 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4ccccc34)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022475/BDB022475.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022475/BDB022475.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022475/BDB022475.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022475/BDB022475.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022475/BDB022475.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM525412 IC50 30000 nM Low DOI: 10.7270/Q2W66PXD 1