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BDBM44256

E3L002301
Internal ID: BDB002301
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002301/BDB002301.sdf
Basic Properties
Compound ID
E3L002301
Internal ID
BDB002301
Molecular formula
C31H36N4O3
Molecular weight
512.654000
Exact mass
512.278741
XLogP
3.2186
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 2800.00000000 nM
2 activity record(s) imported
InChIKey
ICZPJFGVMHFQHA-UHFFFAOYSA-N
SMILES
CNC(C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1
Aliases
BDBM44256 (preferred) N-benzhydryl-1-[2-[2-(methylamino)propanoylamino]-3-phenyl-propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (source_name) BDBM44256 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM44256 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44256 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID25181253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002301/BDB002301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002301/BDB002301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002301/BDB002301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002301/BDB002301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002301/BDB002301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44256 IC50 16700 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44256 IC50 2800 nM Low DOI: 10.7270/Q29W0CWK 1