Ligand profile

ZINC54788511

Virtual-screening candidate from ZINC.

Bound to: VK055_5044 — hisD

Via homolog UniProt P06988 Formula C₁₂H₁₅N₃
Tanimoto 0.60
Mol. weight 201.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC54788511
UniProt (similar protein)
P06988
Tanimoto
0.595
Target protein
VK055_5044

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 201.27 Da
LogP (Crippen) 1.52
H-bond donors 2
H-bond acceptors 2
TPSA 54.70 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.25
Formula C₁₂H₁₅N₃

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 54.7
  • −1 ≤ LogP ≤ 5 1.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 201.3
  • LogP ≤ 5 1.52
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 54.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](Cc1ccccc1)Cc1c[nH]cn1
InChI 
InChI=1S/C12H15N3/c13-11(7-12-8-14-9-15-12)6-10-4-2-1-3-5-10/h1-5,8-9,11H,6-7,13H2,(H,14,15)/t11-/m1/s1
InChIKey 
GSKOLHDIRSAPQQ-LLVKDONJSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL500316
Homolog
P06988

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_5044.

PDB 3

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

Ligand PDB entry

ChEMBL 28

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)