Binder profile

NHE

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: PA5389 — CdhR family transcriptional regulator

Via homolog PDB 3noq UniProt Q4K977 C8H17NO3S
Mol. weight 207.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NHE
PDB
3noq
UniProt (similar protein)
Q4K977
Target protein
PA5389

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 207.30 Da
LogP (Crippen) 0.80
H-bond donors 2
H-bond acceptors 3
TPSA 66.40 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 13
Fraction sp³ C 1.00
Formula C8H17NO3S

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 207.3
  • LogP ≤ 5 0.80
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1CCC(CC1)NCCS(=O)(=O)O
InChI 
InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)
InChIKey 
MKWKNSIESPFAQN-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01965

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA5389.

PDB 1

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)