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BDBM742213

E3L037681
Internal ID: BDB037681
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037681/BDB037681.sdf
Basic Properties
Compound ID
E3L037681
Internal ID
BDB037681
Molecular formula
C33H30F4N6O3
Molecular weight
634.634000
Exact mass
634.231552
XLogP
5.2115
TPSA
123.2800
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
46 / 5
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
BDKPFESXLGAMDE-ZEZDXWPOSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c([C@H](CCCO)NC#N)nn(-c3ccccc3)c21
Aliases
BDBM742213 (preferred) N-[(4S,5S)-3-[(1S)-1-(cyanoamino)-4-hydroxybutyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM742213 (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:BDBM742213 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742213 Open - 10.7270/Q2Z60TNT
PubChem CID176733952 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c([C@H](CCCO)NC#N)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037681/BDB037681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037681/BDB037681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037681/BDB037681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037681/BDB037681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037681/BDB037681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742213 IC50 600 nM Moderate DOI: 10.7270/Q2Z60TNT 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742213 IC50 <200 nM Uncertain DOI: 10.7270/Q2Z60TNT 1