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BDBM50151650

E3L046863
Internal ID: BDB046863
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB046863/BDB046863.sdf
Basic Properties
Compound ID
E3L046863
Internal ID
BDB046863
Molecular formula
C116H205N42O45P3S
Molecular weight
3033.154000
Exact mass
3031.397753
XLogP
-16.3476
TPSA
1403.0400
HBA / HBD
50 / 48
Rotatable bonds
99
Heavy atoms / rings
207 / 4
Activity summary
IC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
XNERBKYJGCJFIG-UHFFFAOYSA-N
SMILES
CNC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(NC(=O)CNC(=O)CNC(=O)NC(CCCCNC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)O)C(C)O)C(C)O)C(C)O
Aliases
BDBM50151650 (preferred) BDBM50151650 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50151650 medium
; target=Histone acetyltransferase p300
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50151650 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151650 Open - 10.1021/acs.jmedchem.5b01502 PMID: 26701186
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CNC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(NC(=O)CNC(=O)CNC(=O)NC(CCCCNC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)O)C(C)O)C(C)O)C(C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046863/BDB046863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046863/BDB046863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046863/BDB046863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046863/BDB046863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046863/BDB046863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50151650 IC50 300 nM Moderate DOI: 10.1021/acs.jmedchem.5b01502
PMID: 26701186 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50151650 IC50 200000 nM Low DOI: 10.1021/acs.jmedchem.5b01502
PMID: 26701186 		1