Ligand profile

7P3

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

Bound to: VK055_1194 — anthranilate synthase component II

Via homolog PDB 5bne UniProt P9WFX5 Formula C₁₉H₂₂NO₈P
Mol. weight 423.36 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
7P3
PDB
5bne
UniProt (similar protein)
P9WFX5
Target protein
VK055_1194

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 423.36 Da
LogP (Crippen) 3.55
H-bond donors 5
H-bond acceptors 5
TPSA 153.39 Ų
Rotatable bonds 11
Aromatic rings 2 / 2
Heavy atoms 29
Fraction sp³ C 0.26
Formula C₁₉H₂₂NO₈P

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 3.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 423.4
  • LogP ≤ 5 3.55
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • 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)OCCCCCP(=O)(O)O
InChI 
InChI=1S/C19H22NO8P/c21-18(22)14-6-2-3-7-16(14)20-17-9-8-13(12-15(17)19(23)24)28-10-4-1-5-11-29(25,26)27/h2-3,6-9,12,20H,1,4-5,10-11H2,(H,21,22)(H,23,24)(H2,25,26,27)
InChIKey 
HYMLLKWKTLKWNS-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 VK055_1194.

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)