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Dalzanemdor

E3L062318
Internal ID: BDB062318
Activity data available Local docking-ready structure
Dock with Q7Z4S6
Structure
/e3_file/ligand_db/generated/BDB062318/BDB062318.sdf
Basic Properties
Compound ID
E3L062318
Internal ID
BDB062318
Molecular formula
C27H43F3O2
Molecular weight
456.633000
Exact mass
456.321515
XLogP
7.0460
TPSA
40.4600
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
BVBRUQYHUXKZMQ-JNVAYQLDSA-N
SMILES
C[C@H](CC[C@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
Aliases
BDBM50597430 (preferred) Dalzanemdor (source_name) BDBM50597430 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q7Z4S6 KIF21A;KIAA1708;KIF2
Kinesin-like protein KIF21A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50597430 medium
; target=Kinesin-like protein KIF21A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50597430 Open - 10.7270/Q2XK8KM0 PMID: 35785990
PubChem CID86305217 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](CC[C@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062318/BDB062318.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062318/BDB062318.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062318/BDB062318.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062318/BDB062318.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062318/BDB062318.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kinesin-like protein KIF21A
Q7Z4S6
E3 ligase component 		BindingDB:BDBM50597430 IC50 >30000 nM Low DOI: 10.7270/Q2XK8KM0
PMID: 35785990 		1