Ligand profile

CHEMBL4538041

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03826 — Phosphoribosylaminoimidazole-succinocarboxamide synthase

Via homolog UniProt P22234 Formula C₂₂H₂₆ClN₇O₃
pchembl 7.60 ~25.1 nM
Mol. weight 471.95 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4538041
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 471.95 Da
LogP (Crippen) 2.58
H-bond donors 2
H-bond acceptors 8
TPSA 122.52 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 33
Fraction sp³ C 0.36
Formula C₂₂H₂₆ClN₇O₃

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 122.5
  • −1 ≤ LogP ≤ 5 2.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 471.9
  • LogP ≤ 5 2.58
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 122.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)C1CCN(C(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChI 
InChI=1S/C22H26ClN7O3/c1-28(2)16-5-7-29(8-6-16)20(31)12-30-11-15(10-25-30)14-3-4-17(23)18(9-14)26-21(32)19-13-33-22(24)27-19/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H2,24,27)(H,26,32)
InChIKey 
DEOFUQJJHBXPFK-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)