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BDBM200712

E3L008203

Internal ID: BDB008203

Activity data available Local docking-ready structure

Dock with P61964 Dock with Q03164

Structure

/e3_file/ligand_db/generated/BDB008203/BDB008203.sdf

Basic Properties

Compound ID

E3L008203

Internal ID

BDB008203

Molecular formula

C35H51N7O4

Molecular weight

633.838000

Exact mass

633.400253

XLogP

3.4003

TPSA

178.3000

HBA / HBD

5 / 7

Rotatable bonds

Heavy atoms / rings

46 / 3

Activity summary

Ki < 1.00000000 nM
7 activity record(s) imported

InChIKey

BCIPILGGOSCOMC-MHZLTWQESA-N

SMILES

CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1

Aliases

BDBM200712 (preferred) N-benzhydryl-1-[[(2S)-5-(diaminomethylideneamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide (source_name) BDBM200712 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P61964	WDR5;BIG3 WD repeat-containing protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM200712	medium ; target=WD repeat-containing protein 5
Q03164	KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1 Histone-lysine N-methyltransferase 2A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM200712	medium ; target=Histone-lysine N-methyltransferase 2A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM200712	Open	-	10.1016/j.bmcl.2018.12.035; 10.7270/Q27943GX; 10.1021/acs.jmedchem.5b01630; 10.7270/Q2B85D61; 10.1016/j.bmc.2017.11.045 PMID: 30626558; 26958703; 34283608; 29254892
PubChem	CID53356803	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008203/BDB008203.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008203/BDB008203.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008203/BDB008203.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB008203/BDB008203.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB008203/BDB008203.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM200712	IC50	2.9 nM	Very high	DOI: 10.1016/j.bmc.2017.11.045 PMID: 29254892	1
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM200712	Ki	<1 nM	Very high	DOI: 10.1016/j.bmc.2017.11.045 PMID: 29254892	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200712	IC50	2.9 nM	Very high	DOI: 10.1021/acs.jmedchem.5b01630 PMID: 26958703	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200712	IC50	2.9 nM	Very high	DOI: 10.7270/Q2B85D61 PMID: 34283608	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200712	IC50	<1000 nM	Uncertain	DOI: 10.7270/Q27943GX	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200712	IC50	2.9 nM	Very high	DOI: 10.1016/j.bmcl.2018.12.035 PMID: 30626558	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM200712	Ki	<1 nM	Very high	DOI: 10.1016/j.bmcl.2018.12.035 PMID: 30626558	1