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Ilpkvwhkrelgls

E3L032995

Internal ID: BDB032995

Activity data available Local docking-ready structure

Dock with Q16531

Structure

/e3_file/ligand_db/generated/BDB032995/BDB032995.sdf

Basic Properties

Compound ID

E3L032995

Internal ID

BDB032995

Molecular formula

C79H130N22O18

Molecular weight

1676.045000

Exact mass

1674.993345

XLogP

-2.2531

TPSA

648.7700

HBA / HBD

21 / 23

Rotatable bonds

Heavy atoms / rings

119 / 4

Activity summary

Kd < 20000.00000000 nM
1 activity record(s) imported

InChIKey

KYDLWUXIURWKAQ-ZCUSQKMLSA-N

SMILES

CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)C(C)C

Aliases

BDBM655766 (preferred) Ilpkvwhkrelgls (source_name) BDBM655766 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q16531	DDB1;XAP1 DNA damage-binding protein 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM655766	medium ; target=DNA damage-binding protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM655766	Open	-	10.7270/Q22N56JB
PubChem	CID171392572	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB032995/BDB032995.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB032995/BDB032995.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB032995/BDB032995.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB032995/BDB032995.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB032995/BDB032995.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
DNA damage-binding protein 1 Q16531 E3 ligase component	BindingDB:BDBM655766	Kd	<20000 nM	Uncertain	DOI: 10.7270/Q22N56JB	1