Ligand profile

CHEMBL4575613

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03826 — Phosphoribosylaminoimidazole-succinocarboxamide synthase

Via homolog UniProt P22234 Formula C₂₂H₂₅ClN₆O₂
pchembl 8.00 ~10.0 nM
Mol. weight 440.94 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4575613
UniProt (similar protein)
P22234
pchembl
8.000 (~10.0 nM)
Target protein
KP13_03826

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 440.94 Da
LogP (Crippen) 3.41
H-bond donors 3
H-bond acceptors 7
TPSA 109.31 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 31
Fraction sp³ C 0.32
Formula C₂₂H₂₅ClN₆O₂

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 109.3
  • −1 ≤ LogP ≤ 5 3.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 440.9
  • LogP ≤ 5 3.41
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 109.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCC(NCc2ccc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChI 
InChI=1S/C22H25ClN6O2/c1-29-8-6-16(7-9-29)26-12-17-4-2-15(11-25-17)14-3-5-18(23)19(10-14)27-21(30)20-13-31-22(24)28-20/h2-5,10-11,13,16,26H,6-9,12H2,1H3,(H2,24,28)(H,27,30)
InChIKey 
BMCYBKHWPSWBQY-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)