Ligand profile

NO1

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

Bound to: KP13_01469 — MerR family transcriptional regulator

Via homolog PDB 2mc0 UniProt P0A4T9 Formula C₁₁H₁₁NO₃
Mol. weight 205.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NO1
PDB
2mc0
UniProt (similar protein)
P0A4T9
Target protein
KP13_01469

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 205.21 Da
LogP (Crippen) 1.67
H-bond donors 3
H-bond acceptors 2
TPSA 73.32 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.18
Formula C₁₁H₁₁NO₃

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 73.3
  • −1 ≤ LogP ≤ 5 1.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 205.2
  • LogP ≤ 5 1.67
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 73.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c2c(cccc2[nH]c1C(=O)O)CO
InChI 
InChI=1S/C11H11NO3/c1-6-9-7(5-13)3-2-4-8(9)12-10(6)11(14)15/h2-4,12-13H,5H2,1H3,(H,14,15)
InChIKey 
BSECKLZXEJBFRE-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF07739

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_01469.

PDB 4

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

Ligand PDB entry

ZINC 13

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

Compound Similarity (Tanimoto)