Ligand profile

7P2

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

Bound to: KP13_05356 — Bifunctional anthranilate synthase/anthranilate phosphoribosyltransferase

Via homolog PDB 5bo3 UniProt A5U4M0 Formula C₁₈H₂₀NO₈P
Mol. weight 409.33 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
7P2
PDB
5bo3
UniProt (similar protein)
A5U4M0
Target protein
KP13_05356

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 409.33 Da
LogP (Crippen) 3.16
H-bond donors 5
H-bond acceptors 5
TPSA 153.39 Ų
Rotatable bonds 10
Aromatic rings 2 / 2
Heavy atoms 28
Fraction sp³ C 0.22
Formula C₁₈H₂₀NO₈P

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 153.4
  • −1 ≤ LogP ≤ 5 3.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 409.3
  • LogP ≤ 5 3.16
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 153.4
PAINS Alert

Matches PAINS filter: anthranil_acid_G(1). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(=O)O)OCCCCP(=O)(O)O
InChI 
InChI=1S/C18H20NO8P/c20-17(21)13-5-1-2-6-15(13)19-16-8-7-12(11-14(16)18(22)23)27-9-3-4-10-28(24,25)26/h1-2,5-8,11,19H,3-4,9-10H2,(H,20,21)(H,22,23)(H2,24,25,26)
InChIKey 
VJUHVFNGPLDDFZ-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
PF00591' 'PF02885

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_05356.

PDB 16

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)