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US12012467, Example 7

E3L034077
Internal ID: BDB034077
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB034077/BDB034077.sdf
Basic Properties
Compound ID
E3L034077
Internal ID
BDB034077
Molecular formula
C21H30N4O3S
Molecular weight
418.563000
Exact mass
418.203862
XLogP
2.4831
TPSA
114.1800
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
29 / 2
Activity summary
IC50 unknown 1036.00000000 nM
1 activity record(s) imported
InChIKey
PZOHOLROBKPIJA-UVIMBBFXSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(C)=O)C(N)=O
Aliases
BDBM681146 (preferred) US12012467, Example 7 (source_name) BDBM681146 (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:BDBM681146 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681146 Open - 10.7270/Q2SQ94P1
PubChem CID135348250 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(C)=O)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034077/BDB034077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034077/BDB034077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034077/BDB034077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034077/BDB034077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034077/BDB034077.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681146 IC50 1036 nM Low DOI: 10.7270/Q2SQ94P1 1