Ligand profile

CHEMBL4466767

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03826 — Phosphoribosylaminoimidazole-succinocarboxamide synthase

Via homolog UniProt P22234 Formula C₂₁H₂₄ClN₇O₃
pchembl 7.60 ~25.1 nM
Mol. weight 457.92 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4466767
UniProt (similar protein)
P22234
pchembl
7.600 (~25.1 nM)
Target protein
KP13_03826

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 457.92 Da
LogP (Crippen) 2.24
H-bond donors 3
H-bond acceptors 8
TPSA 131.31 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.33
Formula C₂₁H₂₄ClN₇O₃

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 131.3
  • −1 ≤ LogP ≤ 5 2.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 457.9
  • LogP ≤ 5 2.24
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 131.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCC(NC(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChI 
InChI=1S/C21H24ClN7O3/c1-28-6-4-15(5-7-28)25-19(30)11-29-10-14(9-24-29)13-2-3-16(22)17(8-13)26-20(31)18-12-32-21(23)27-18/h2-3,8-10,12,15H,4-7,11H2,1H3,(H2,23,27)(H,25,30)(H,26,31)
InChIKey 
ONHOFZGORLNAAT-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
Curation
pdb_similarity_tanimoto
Binding sites
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)