Ligand profile

ZINC2677877

Virtual-screening candidate from ZINC.

Bound to: VK055_5016 — putative acid phosphatase Wzb

Via homolog UniProt P24666 Formula C₂₄H₂₀Cl₂N₂O₃S
Tanimoto 0.82
Mol. weight 487.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2677877
UniProt (similar protein)
P24666
Tanimoto
0.823
Target protein
VK055_5016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 487.41 Da
LogP (Crippen) 4.49
H-bond donors 0
H-bond acceptors 6
TPSA 60.66 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.21
Formula C₂₄H₂₀Cl₂N₂O₃S

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 60.7
  • −1 ≤ LogP ≤ 5 4.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 487.4
  • LogP ≤ 5 4.49
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 60.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(Cl)cc3)c2=O)=N1
InChI 
InChI=1S/C24H20Cl2N2O3S/c1-13(2)31-23(30)20-14(3)27-24-28(21(20)16-6-10-18(26)11-7-16)22(29)19(32-24)12-15-4-8-17(25)9-5-15/h4-13,21H,1-3H3/b19-12-/t21-/m0/s1
InChIKey 
NRPWABYXFLRQNM-JCAJYURWSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1414679
Homolog
P24666

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_5016.

PDB 11

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)