< Back to small molecule database

BDBM742383

E3L037851
Internal ID: BDB037851
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037851/BDB037851.sdf
Basic Properties
Compound ID
E3L037851
Internal ID
BDB037851
Molecular formula
C30H26F3N7O2
Molecular weight
573.579000
Exact mass
573.210008
XLogP
4.7148
TPSA
115.9400
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
VXCJBALWGQYOSG-LZECLLPCSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccccn2)c2c([C@@H](C)NC#N)nn(-c3ccccc3)c21
Aliases
BDBM742383 (preferred) N-[(4S,5S)-3-[(1R)-1-(cyanoamino)ethyl]-7-ethyl-6-oxo-1-phenyl-4-pyridin-2-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM742383 (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:BDBM742383 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742383 Open - 10.7270/Q2Z60TNT
PubChem CID176734102 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](c2ccccn2)c2c([C@@H](C)NC#N)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037851/BDB037851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037851/BDB037851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037851/BDB037851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037851/BDB037851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037851/BDB037851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742383 IC50 600 nM Moderate DOI: 10.7270/Q2Z60TNT 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742383 IC50 <200 nM Uncertain DOI: 10.7270/Q2Z60TNT 1