Ligand profile

ZINC96284850

Virtual-screening candidate from ZINC.

Bound to: VK055_3818 — mreB

Via homolog UniProt P38646 Formula C₂₀H₁₇ClN₄O₃
Tanimoto 0.81
Mol. weight 396.83 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96284850
UniProt (similar protein)
P38646
Tanimoto
0.806
Target protein
VK055_3818

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 396.83 Da
LogP (Crippen) 3.60
H-bond donors 1
H-bond acceptors 6
TPSA 89.60 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 28
Fraction sp³ C 0.20
Formula C₂₀H₁₇ClN₄O₃

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 89.6
  • −1 ≤ LogP ≤ 5 3.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 396.8
  • LogP ≤ 5 3.60
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 89.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChI 
InChI=1S/C20H17ClN4O3/c1-11-23-24-20-16(10-18(26)27)22-19(12-3-5-13(21)6-4-12)15-9-14(28-2)7-8-17(15)25(11)20/h3-9,16H,10H2,1-2H3,(H,26,27)/t16-/m0/s1
InChIKey 
VEIZLTSJCDOIBH-INIZCTEOSA-N

Provenance

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

Method
LigQ nearest_k
Query
EAM
Homolog
P38646

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_3818.

PDB 2

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

Ligand PDB entry

ChEMBL 10

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)