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BDBM741853

E3L037321
Internal ID: BDB037321
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037321/BDB037321.sdf
Basic Properties
Compound ID
E3L037321
Internal ID
BDB037321
Molecular formula
C33H29F4N5O3
Molecular weight
619.619000
Exact mass
619.220653
XLogP
5.4716
TPSA
87.5400
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
JVXMCIIOYVGUEV-YTMVLYRLSA-N
SMILES
C=CC(=O)N(C)Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC
Aliases
BDBM741853 (preferred) N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-[[methyl(prop-2-enoyl)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM741853 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM741853 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM741853 Open - 10.7270/Q2Z60TNT
PubChem CID176733640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N(C)Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037321/BDB037321.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037321/BDB037321.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037321/BDB037321.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037321/BDB037321.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037321/BDB037321.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM741853 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 2 source records