Ligand profile

6M9

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01863 — Carbonic anhydrase 2

Via homolog UniProt Q3I4V7 Formula C₇H₇BO₂
pchembl 6.76 ~173.8 nM
Mol. weight 133.94 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6M9
UniProt (similar protein)
Q3I4V7
pchembl
6.760 (~173.8 nM)
Target protein
KP13_01863

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 133.94 Da
LogP (Crippen) -0.10
H-bond donors 1
H-bond acceptors 2
TPSA 29.46 Ų
Rotatable bonds 0
Aromatic rings 1 / 2
Heavy atoms 10
Fraction sp³ C 0.14
Formula C₇H₇BO₂

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 29.5
  • −1 ≤ LogP ≤ 5 -0.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 133.9
  • LogP ≤ 5 -0.10
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 29.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
B1(c2ccccc2CO1)O
InChI 
InChI=1S/C7H7BO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4,9H,5H2
InChIKey 
XOQABDOICLHPIS-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
ChEMBL
Binding sites
PF00484

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_01863.

PDB 5

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

Ligand PDB entry

ChEMBL 99

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)