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BDBM50526794

E3L059218
Internal ID: BDB059218
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059218/BDB059218.sdf
Basic Properties
Compound ID
E3L059218
Internal ID
BDB059218
Molecular formula
C31H28ClN7O2
Molecular weight
566.065000
Exact mass
565.199301
XLogP
6.3305
TPSA
115.0400
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
FONRCZUZCHXWBD-VGOFMYFVSA-N
SMILES
CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1
Aliases
BDBM50526794 (preferred) N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (source_name) BDBM50526794 (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:BDBM50526794 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50526794 Open - 10.1021/acs.jmedchem.9b01985 PMID: 32150405
PubChem CID78357763 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)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059218/BDB059218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059218/BDB059218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059218/BDB059218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059218/BDB059218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059218/BDB059218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50526794 IC50 14 nM High DOI: 10.1021/acs.jmedchem.9b01985
PMID: 32150405 		1