Ligand profile

CHEMBL4217115

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₂₅H₂₄F₂N₄O₃S

pchembl 8.05 ~8.9 nM

Mol. weight 498.56 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4217115
UniProt (similar protein): P00352
pchembl: 8.050 (~8.9 nM)
Target protein: KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 498.56 Da

LogP (Crippen) 3.70

H-bond donors 0

H-bond acceptors 5

TPSA 94.37 Å²

Rotatable bonds 4

Aromatic rings 3 / 4

Heavy atoms 35

Fraction sp³ C 0.32

Formula C₂₅H₂₄F₂N₄O₃S

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 94.4
−1 ≤ LogP ≤ 5 3.70

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 498.6
LogP ≤ 5 3.70
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 94.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)c(F)c1

InChI

InChI=1S/C25H24F2N4O3S/c1-25(2,15-28)16-4-6-18(21(27)12-16)23-19-13-17(26)5-7-22(19)29-14-20(23)24(32)30-8-10-31(11-9-30)35(3,33)34/h4-7,12-14H,8-11H2,1-3H3

InChIKey

GJVPOLFGHISOPU-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
Binding sites: PF00171

External resources

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

ChEMBL ChEMBL compound CHEMBL4217115 →
UniProt UniProt P00352 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4217115”) →

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)