Ligand profile

CHEMBL1324679

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₁₆H₁₇N₅O₂S

pchembl 7.80 ~15.8 nM

Mol. weight 343.41 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1324679
UniProt (similar protein): P00352
pchembl: 7.800 (~15.8 nM)
Target protein: KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 343.41 Da

LogP (Crippen) 2.16

H-bond donors 0

H-bond acceptors 7

TPSA 77.05 Å²

Rotatable bonds 6

Aromatic rings 3 / 3

Heavy atoms 24

Fraction sp³ C 0.25

Formula C₁₆H₁₇N₅O₂S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 77.1
−1 ≤ LogP ≤ 5 2.16

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 343.4
LogP ≤ 5 2.16
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 77.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN(C)C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1

InChI

InChI=1S/C16H17N5O2S/c1-20(2)14(22)11-24-16-19-18-15(12-5-7-17-8-6-12)21(16)10-13-4-3-9-23-13/h3-9H,10-11H2,1-2H3

InChIKey

ZGWWELGPLOWXKF-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
Activity: Inconclusive
Binding sites: PF00171

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL1324679 →
UniProt UniProt P00352 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1324679”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01311.

PDB 11

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

Ligand PDB entry

ChEMBL 99

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)