Ligand profile

ZINC545510

Virtual-screening candidate from ZINC.

Bound to: KP13_05055 — S-formylglutathione hydrolase

Via homolog UniProt P10768 Formula C₁₇H₁₅ClN₂O₂
Tanimoto 0.60
Mol. weight 314.77 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC545510
UniProt (similar protein)
P10768
Tanimoto
0.600
Target protein
KP13_05055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 314.77 Da
LogP (Crippen) 3.74
H-bond donors 1
H-bond acceptors 3
TPSA 52.90 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.18
Formula C₁₇H₁₅ClN₂O₂

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 52.9
  • −1 ≤ LogP ≤ 5 3.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 314.8
  • LogP ≤ 5 3.74
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 52.9
PAINS Alert

Matches PAINS filter: hzone_phenol_A(479). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N1N=C(c2cc(Cl)ccc2O)C[C@H]1c1ccccc1
InChI 
InChI=1S/C17H15ClN2O2/c1-11(21)20-16(12-5-3-2-4-6-12)10-15(19-20)14-9-13(18)7-8-17(14)22/h2-9,16,22H,10H2,1H3/t16-/m0/s1
InChIKey 
KWVGUSFOVWIRGU-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
CHEMBL4635246
Homolog
P10768

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05055.

PDB 2

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

Ligand PDB entry

ChEMBL 4

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)