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BDBM741845

E3L037313
Internal ID: BDB037313
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037313/BDB037313.sdf
Basic Properties
Compound ID
E3L037313
Internal ID
BDB037313
Molecular formula
C32H26F4N4O4
Molecular weight
606.576000
Exact mass
606.189018
XLogP
5.5105
TPSA
104.5300
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
CKLAQJKCQFNSKB-BDYUSTAISA-N
SMILES
C=C(Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC)C(=O)O
Aliases
BDBM741845 (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]methyl]prop-2-enoic acid (source_name) BDBM741845 (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:BDBM741845 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM741845 Open - 10.7270/Q2Z60TNT
PubChem CID176733632 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037313/BDB037313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037313/BDB037313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037313/BDB037313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037313/BDB037313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037313/BDB037313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM741845 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 2 source records