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US12012467, Example 108

E3L033984
Internal ID: BDB033984
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033984/BDB033984.sdf
Basic Properties
Compound ID
E3L033984
Internal ID
BDB033984
Molecular formula
C22H26ClN5O2
Molecular weight
427.936000
Exact mass
427.177503
XLogP
2.1112
TPSA
101.5200
HBA / HBD
4 / 3
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 4171.00000000 nM
1 activity record(s) imported
InChIKey
IHGDNUKUHRUVTC-HKUYNNGSSA-N
SMILES
CCC(=O)N[C@@H](Cc1cn2cc(Cl)ccc2n1)C(=O)N[C@H](CN)Cc1ccccc1
Aliases
BDBM681051 (preferred) US12012467, Example 108 (source_name) BDBM681051 (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:BDBM681051 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681051 Open - 10.7270/Q2SQ94P1
PubChem CID140925277 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1cn2cc(Cl)ccc2n1)C(=O)N[C@H](CN)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033984/BDB033984.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033984/BDB033984.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033984/BDB033984.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033984/BDB033984.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033984/BDB033984.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681051 IC50 4171 nM Low DOI: 10.7270/Q2SQ94P1 1