Ligand profile

CHEMBL303762

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03770 — Histidine biosynthesis bifunctional protein

Via homolog UniProt P0CO23 Formula C₇H₁₃N₄O₅P
pchembl 6.64 ~229.1 nM
Mol. weight 264.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL303762
UniProt (similar protein)
P0CO23
pchembl
6.640 (~229.1 nM)
Target protein
KP13_03770

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 264.18 Da
LogP (Crippen) -2.07
H-bond donors 4
H-bond acceptors 6
TPSA 137.57 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.57
Formula C₇H₁₃N₄O₅P

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 137.6
  • −1 ≤ LogP ≤ 5 -2.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 264.2
  • LogP ≤ 5 -2.07
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 137.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CO)NC(Cn1cncn1)CP(=O)(O)O
InChI 
InChI=1S/C7H13N4O5P/c12-2-7(13)10-6(3-17(14,15)16)1-11-5-8-4-9-11/h4-6,12H,1-3H2,(H,10,13)(H2,14,15,16)
InChIKey 
WXWGIISVGFNZSI-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
PF00475

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_03770.

PDB 5

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

Ligand PDB entry

ChEMBL 14

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 34

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)