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BDBM742269

E3L037737
Internal ID: BDB037737
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037737/BDB037737.sdf
Basic Properties
Compound ID
E3L037737
Internal ID
BDB037737
Molecular formula
C32H38N6O4
Molecular weight
570.694000
Exact mass
570.295454
XLogP
3.5823
TPSA
120.5600
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
42 / 7
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
CCIHFBUFHGZPMX-RTUIDXTOSA-N
SMILES
CCc1cccc(C(=O)N[C@@H]2C(=O)N(CC)c3c(c(C(=O)N4[C@H](C#N)C[C@H]5C[C@H]54)nn3C3CCOCC3)[C@@H]2C2CC2)c1
Aliases
BDBM742269 (preferred) BDBM742269 (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:BDBM742269 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742269 Open - 10.7270/Q2Z60TNT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(C(=O)N[C@@H]2C(=O)N(CC)c3c(c(C(=O)N4[C@H](C#N)C[C@H]5C[C@H]54)nn3C3CCOCC3)[C@@H]2C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037737/BDB037737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037737/BDB037737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037737/BDB037737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037737/BDB037737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037737/BDB037737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742269 IC50 <200 nM Uncertain DOI: 10.7270/Q2Z60TNT 2 source records