< Back to small molecule database

BDBM742086

E3L037554
Internal ID: BDB037554
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037554/BDB037554.sdf
Basic Properties
Compound ID
E3L037554
Internal ID
BDB037554
Molecular formula
C31H30F4N6O3
Molecular weight
610.612000
Exact mass
610.231552
XLogP
4.8762
TPSA
111.3300
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
44 / 5
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
SCJKBKRLDMUTKC-ZCYQVOJMSA-N
SMILES
CCCn1nc(C(=O)N(CC#N)C2CC2)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)[C@H]2c1ccc(F)cc1
Aliases
BDBM742086 (preferred) BDBM742086 (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:BDBM742086 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742086 Open - 10.7270/Q2Z60TNT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCn1nc(C(=O)N(CC#N)C2CC2)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)[C@H]2c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037554/BDB037554.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037554/BDB037554.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037554/BDB037554.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037554/BDB037554.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037554/BDB037554.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742086 IC50 600 nM Moderate DOI: 10.7270/Q2Z60TNT 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742086 IC50 <200 nM Uncertain DOI: 10.7270/Q2Z60TNT 1