Ligand profile

ZINC8387402

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0A0B9X4I2 Formula C₁₅H₁₂INO₃S
Tanimoto 0.74
Mol. weight 413.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8387402
UniProt (similar protein)
A0A0B9X4I2
Tanimoto
0.744
Target protein
KP13_04219

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 413.24 Da
LogP (Crippen) 3.79
H-bond donors 2
H-bond acceptors 3
TPSA 66.40 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.20
Formula C₁₅H₁₂INO₃S

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 66.4
  • −1 ≤ LogP ≤ 5 3.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 413.2
  • LogP ≤ 5 3.79
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccc(I)cc1
InChI 
InChI=1S/C15H12INO3S/c16-9-6-4-8(5-7-9)13(18)17-14-12(15(19)20)10-2-1-3-11(10)21-14/h4-7H,1-3H2,(H,17,18)(H,19,20)
InChIKey 
BLGFMSNTBBHLGF-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)