Ligand profile

D48

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

Bound to: KP13_01290 — Aspartate carbamoyltransferase

Via homolog PDB 6fba UniProt O15804 Formula C₁₀H₈O₂
Mol. weight 160.17 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
D48
PDB
6fba
UniProt (similar protein)
O15804
Target protein
KP13_01290

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 160.17 Da
LogP (Crippen) 2.25
H-bond donors 2
H-bond acceptors 2
TPSA 40.46 Ų
Rotatable bonds 0
Aromatic rings 2 / 2
Heavy atoms 12
Fraction sp³ C 0.00
Formula C₁₀H₈O₂

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 40.5
  • −1 ≤ LogP ≤ 5 2.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 160.2
  • LogP ≤ 5 2.25
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 40.5
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2cc(c(cc2c1)O)O
InChI 
InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H
InChIKey 
JRNGUTKWMSBIBF-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
PF00185' 'PF02729

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_01290.

PDB 17

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

Ligand PDB entry

ChEMBL 2

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)