Ligand profile

ZINC16577231

Virtual-screening candidate from ZINC.

Bound to: KP13_03018 — Imidazolonepropionase

Via homolog UniProt Q81WF0 Formula C₁₇H₂₅N₃O₅S
Tanimoto 0.74
Mol. weight 383.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16577231
UniProt (similar protein)
Q81WF0
Tanimoto
0.738
Target protein
KP13_03018

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 383.47 Da
LogP (Crippen) 1.39
H-bond donors 0
H-bond acceptors 5
TPSA 87.23 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 26
Fraction sp³ C 0.53
Formula C₁₇H₂₅N₃O₅S

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 87.2
  • −1 ≤ LogP ≤ 5 1.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 383.5
  • LogP ≤ 5 1.39
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 87.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)N1CCN(C(=O)c2ccc(N(C)S(=O)(=O)CC)cc2)CC1
InChI 
InChI=1S/C17H25N3O5S/c1-4-25-17(22)20-12-10-19(11-13-20)16(21)14-6-8-15(9-7-14)18(3)26(23,24)5-2/h6-9H,4-5,10-13H2,1-3H3
InChIKey 
YIFMVPGLSDFIHB-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL4532317
Homolog
Q81WF0

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_03018.

PDB 4

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

Ligand PDB entry

ChEMBL 3

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)