Ligand profile

CHEMBL554752

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03826 — Phosphoribosylaminoimidazole-succinocarboxamide synthase

Via homolog UniProt P38024 Formula C₈H₁₃N₄O₉P
pchembl 6.41 ~389.0 nM
Mol. weight 340.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL554752
UniProt (similar protein)
P38024
pchembl
6.410 (~389.0 nM)
Target protein
KP13_03826

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.19 Da
LogP (Crippen) -1.90
H-bond donors 5
H-bond acceptors 10
TPSA 203.43 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 22
Fraction sp³ C 0.62
Formula C₈H₁₃N₄O₉P

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 203.4
  • −1 ≤ LogP ≤ 5 -1.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 340.2
  • LogP ≤ 5 -1.90
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 203.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1c([N+](=O)[O-])cnn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C8H13N4O9P/c9-7-3(12(15)16)1-10-11(7)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2,9H2,(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
InChIKey 
BXPNXALUNMZADS-UAKXSSHOSA-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00731' 'PF01259

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_03826.

PDB 7

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

Ligand PDB entry

ChEMBL 23

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)