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US12012467, Example 257

E3L033994
Internal ID: BDB033994
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033994/BDB033994.sdf
Basic Properties
Compound ID
E3L033994
Internal ID
BDB033994
Molecular formula
C20H21ClN4O2S
Molecular weight
416.934000
Exact mass
416.107375
XLogP
3.1409
TPSA
83.9800
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 3451.00000000 nM
1 activity record(s) imported
InChIKey
RZFLPGKXBSXDCI-HNNXBMFYSA-N
SMILES
CCC(=O)N[C@H](CNC(=O)Cc1ccccn1)Cc1nc2ccc(Cl)cc2s1
Aliases
BDBM681062 (preferred) US12012467, Example 257 (source_name) BDBM681062 (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:BDBM681062 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681062 Open - 10.7270/Q2SQ94P1
PubChem CID142442606 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@H](CNC(=O)Cc1ccccn1)Cc1nc2ccc(Cl)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033994/BDB033994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033994/BDB033994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033994/BDB033994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033994/BDB033994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033994/BDB033994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681062 IC50 3451 nM Low DOI: 10.7270/Q2SQ94P1 1