Ligand profile

ZINC8453912

Virtual-screening candidate from ZINC.

Bound to: VK055_2794 — pepA Transcriptional Repressor, Aminopeptidase A/I

Via homolog UniProt Q8IL11 Formula C₁₈H₁₆Br₂N₂O₄
Tanimoto 1.00
Mol. weight 484.14 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8453912
UniProt (similar protein)
Q8IL11
Tanimoto
1.000
Target protein
VK055_2794

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 484.14 Da
LogP (Crippen) 4.93
H-bond donors 2
H-bond acceptors 5
TPSA 80.15 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 26
Fraction sp³ C 0.11
Formula C₁₈H₁₆Br₂N₂O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 80.2
  • −1 ≤ LogP ≤ 5 4.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 484.1
  • LogP ≤ 5 4.93
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 80.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CCOc1c(OC)cc(/C=N\Nc2cccc(C(=O)O)c2)c(Br)c1Br
InChI 
InChI=1S/C18H16Br2N2O4/c1-3-7-26-17-14(25-2)9-12(15(19)16(17)20)10-21-22-13-6-4-5-11(8-13)18(23)24/h3-6,8-10,22H,1,7H2,2H3,(H,23,24)/b21-10-
InChIKey 
GCYQPDDPCSUMOY-FBHDLOMBSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1972470
Homolog
Q8IL11

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2794.

PDB 10

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)