< Back to small molecule database

BDBM50634588

E3L064482
Internal ID: BDB064482
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064482/BDB064482.sdf
Basic Properties
Compound ID
E3L064482
Internal ID
BDB064482
Molecular formula
C30H34F3N5O
Molecular weight
537.630000
Exact mass
537.271545
XLogP
5.9422
TPSA
54.2600
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
Kd unknown 3.00000000 nM
6 activity record(s) imported
InChIKey
HUOLMBXGHHSYHC-QWQFASRJSA-N
SMILES
C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c2)C3=O)C1
Aliases
BDBM50634588 (preferred) BDBM50634588 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50634588 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634588 Open - 10.1021/acsmedchemlett.3c00439; 10.7270/Q24Q80M6; 10.7270/Q2VQ37CK PMID: 38116444; 38457911; 39132828
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c2)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064482/BDB064482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064482/BDB064482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064482/BDB064482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064482/BDB064482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064482/BDB064482.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50634588 IC50 <5 nM Very high DOI: 10.7270/Q24Q80M6
PMID: 38457911 		2 source records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50634588 IC50 9 nM Very high DOI: 10.1021/acsmedchemlett.3c00439
PMID: 38116444 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50634588 IC50 9 nM Very high DOI: 10.7270/Q2VQ37CK
PMID: 39132828 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50634588 Kd 8 nM Very high DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50634588 Kd 3 nM Very high DOI: 10.1021/acsmedchemlett.3c00439
PMID: 38116444 		1