Ligand profile

ZINC137001224

Virtual-screening candidate from ZINC.

Bound to: KP13_01189 — Fumarate reductase flavoprotein subunit

Via homolog UniProt P0C278 Formula C₄H₅IO₂
Tanimoto 0.50
Mol. weight 211.99 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC137001224
UniProt (similar protein)
P0C278
Tanimoto
0.500
Target protein
KP13_01189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 211.99 Da
LogP (Crippen) 1.41
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 1
Aromatic rings 0 / 0
Heavy atoms 7
Fraction sp³ C 0.25
Formula C₄H₅IO₂

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 37.3
  • −1 ≤ LogP ≤ 5 1.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.0
  • LogP ≤ 5 1.41
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(I)=C\C(=O)O
InChI 
InChI=1S/C4H5IO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2+
InChIKey 
CSDFWNXJFJAWAM-NSCUHMNNSA-N

Provenance

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

Method
LigQ nearest_k
Query
MEZ
Homolog
P0C278

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_01189.

PDB 6

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

Ligand PDB entry

ChEMBL 6

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)