Ligand profile

ZINC96284849

Virtual-screening candidate from ZINC.

Bound to: VK055_3818 — mreB

Via homolog UniProt P38646 Formula C₂₁H₁₉ClN₄O₃
Tanimoto 0.82
Mol. weight 410.86 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96284849
UniProt (similar protein)
P38646
Tanimoto
0.823
Target protein
VK055_3818

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 410.86 Da
LogP (Crippen) 3.69
H-bond donors 0
H-bond acceptors 7
TPSA 78.60 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 29
Fraction sp³ C 0.24
Formula C₂₁H₁₉ClN₄O₃

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 78.6
  • −1 ≤ LogP ≤ 5 3.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 410.9
  • LogP ≤ 5 3.69
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 78.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChI 
InChI=1S/C21H19ClN4O3/c1-12-24-25-21-17(11-19(27)29-3)23-20(13-4-6-14(22)7-5-13)16-10-15(28-2)8-9-18(16)26(12)21/h4-10,17H,11H2,1-3H3/t17-/m0/s1
InChIKey 
FCJDMCOJXLHSKW-KRWDZBQOSA-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)