Binder profile

NHE

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

Bound to: PA2250 — branched-chain alpha-keto acid dehydrogenase complex dihydrolipoyl dehydrogenase

Via homolog PDB 3rnm UniProt P09622-2 C8H17NO3S
Mol. weight 207.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NHE
PDB
3rnm
UniProt (similar protein)
P09622-2
Target protein
PA2250

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 search.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02852' 'PF07992

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2250.

PDB 4

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

Ligand PDB entry

ChEMBL 5

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)