Ligand profile

CHEMBL4439335

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03826 — Phosphoribosylaminoimidazole-succinocarboxamide synthase

Via homolog UniProt P22234 Formula C₂₁H₂₂ClN₅O₂

pchembl 8.00 ~10.0 nM

Mol. weight 411.89 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4439335
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 411.89 Da

LogP (Crippen) 3.23

H-bond donors 3

H-bond acceptors 6

TPSA 96.42 Å²

Rotatable bonds 5

Aromatic rings 3 / 4

Heavy atoms 29

Fraction sp³ C 0.24

Formula C₂₁H₂₂ClN₅O₂

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 96.4
−1 ≤ LogP ≤ 5 3.23

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 411.9
LogP ≤ 5 3.23
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 96.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Nc1nc(C(=O)Nc2cc(-c3ccc(CN4CCNCC4)cc3)ccc2Cl)co1

InChI

InChI=1S/C21H22ClN5O2/c22-17-6-5-16(11-18(17)25-20(28)19-13-29-21(23)26-19)15-3-1-14(2-4-15)12-27-9-7-24-8-10-27/h1-6,11,13,24H,7-10,12H2,(H2,23,26)(H,25,28)

InChIKey

QXXDKNLBXAZTOV-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.

ChEMBL ChEMBL compound CHEMBL4439335 →
UniProt UniProt P22234 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4439335”) →

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)