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BDBM50540080

E3L059928
Internal ID: BDB059928
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB059928/BDB059928.sdf
Basic Properties
Compound ID
E3L059928
Internal ID
BDB059928
Molecular formula
C30H32ClN7O2
Molecular weight
558.086000
Exact mass
557.230601
XLogP
5.0513
TPSA
106.2500
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 8500.00000000 nM
1 activity record(s) imported
InChIKey
RUBYHLPRZRMTJO-FLVSMNSFSA-N
SMILES
CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
Aliases
BDBM50540080 (preferred) (S,E)-N-(4-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide (source_name) BDBM50540080 (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:BDBM50540080 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540080 Open - 10.7270/Q2HQ43WX PMID: 34962782
PubChem CID118033814 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)N2CCC[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1 keep_bindingdb_stereo_or_protonation_variant
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059928/BDB059928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059928/BDB059928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059928/BDB059928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059928/BDB059928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059928/BDB059928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50540080 IC50 8500 nM Low DOI: 10.7270/Q2HQ43WX
PMID: 34962782 		1