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BDBM741877

E3L037345
Internal ID: BDB037345
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037345/BDB037345.sdf
Basic Properties
Compound ID
E3L037345
Internal ID
BDB037345
Molecular formula
C31H24F4N4O4
Molecular weight
592.549000
Exact mass
592.173368
XLogP
5.4250
TPSA
104.5300
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
SWEUAWLWAIYBGU-OZXSUGGESA-N
SMILES
C=C(C(=O)O)c1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC
Aliases
BDBM741877 (preferred) 2-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]prop-2-enoic acid (source_name) BDBM741877 (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:BDBM741877 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM741877 Open - 10.7270/Q2Z60TNT
PubChem CID176350595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C(=O)O)c1nn(-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/BDB037345/BDB037345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037345/BDB037345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037345/BDB037345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037345/BDB037345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037345/BDB037345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM741877 IC50 600 nM Moderate DOI: 10.7270/Q2Z60TNT 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM741877 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 1