Ligand profile

CHEMBL1569332

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₁₈H₂₃N₃O₃S₂

pchembl 7.95 ~11.2 nM

Mol. weight 393.53 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1569332
UniProt (similar protein): P00352
pchembl: 7.950 (~11.2 nM)
Target protein: KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 393.53 Da

LogP (Crippen) 2.59

H-bond donors 0

H-bond acceptors 5

TPSA 70.58 Å²

Rotatable bonds 6

Aromatic rings 2 / 3

Heavy atoms 26

Fraction sp³ C 0.44

Formula C₁₈H₂₃N₃O₃S₂

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 70.6
−1 ≤ LogP ≤ 5 2.59

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 393.5
LogP ≤ 5 2.59
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 70.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCN(Cc1ccncc1)C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1

InChI

InChI=1S/C18H23N3O3S2/c1-2-20(14-15-5-9-19-10-6-15)18(22)16-7-11-21(12-8-16)26(23,24)17-4-3-13-25-17/h3-6,9-10,13,16H,2,7-8,11-12,14H2,1H3

InChIKey

CDOBSJGYXLOJTD-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: Not Active
Binding sites: PF00171

External resources

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

ChEMBL ChEMBL compound CHEMBL1569332 →
UniProt UniProt P00352 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1569332”) →

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)