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BDBM742221

E3L037689
Internal ID: BDB037689
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037689/BDB037689.sdf
Basic Properties
Compound ID
E3L037689
Internal ID
BDB037689
Molecular formula
C31H26F4N6O3
Molecular weight
606.580000
Exact mass
606.200252
XLogP
4.4313
TPSA
123.2800
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
SBPVSAOMDQBNRT-AVDBILAHSA-N
SMILES
C[C@@H](NC#N)c1nn(-c2ccccc2)c2c1[C@@H](c1ccc(F)cc1)[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CCO
Aliases
BDBM742221 (preferred) BDBM742221 (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:BDBM742221 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742221 Open - 10.7270/Q2Z60TNT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](NC#N)c1nn(-c2ccccc2)c2c1[C@@H](c1ccc(F)cc1)[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CCO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037689/BDB037689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037689/BDB037689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037689/BDB037689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037689/BDB037689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037689/BDB037689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742221 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 2 source records