Ligand profile

ZINC35587

Virtual-screening candidate from ZINC.

Bound to: KP13_04219 — ATP-binding/permease protein cydC

Via homolog UniProt A0A0B9X4I2 Formula C₁₇H₁₇ClN₂O₂S
Tanimoto 0.77
Mol. weight 348.86 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC35587
UniProt (similar protein)
A0A0B9X4I2
Tanimoto
0.767
Target protein
KP13_04219

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 348.86 Da
LogP (Crippen) 4.02
H-bond donors 2
H-bond acceptors 3
TPSA 72.19 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.29
Formula C₁₇H₁₇ClN₂O₂S

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 72.2
  • −1 ≤ LogP ≤ 5 4.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 348.9
  • LogP ≤ 5 4.02
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 72.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCCC2
InChI 
InChI=1S/C17H17ClN2O2S/c18-11-8-6-10(7-9-11)16(22)20-17-14(15(19)21)12-4-2-1-3-5-13(12)23-17/h6-9H,1-5H2,(H2,19,21)(H,20,22)
InChIKey 
ZNKCNUISNSHKGD-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
Z5G
Homolog
A0A0B9X4I2

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_04219.

PDB 4

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)