Ligand profile

CHEMBL4210811

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₂₈H₂₉N₅O₂S

pchembl 7.92 ~12.0 nM

Mol. weight 499.64 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4210811
UniProt (similar protein): P00352
pchembl: 7.920 (~12.0 nM)
Target protein: KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 499.64 Da

LogP (Crippen) 4.05

H-bond donors 0

H-bond acceptors 6

TPSA 80.54 Å²

Rotatable bonds 4

Aromatic rings 3 / 6

Heavy atoms 36

Fraction sp³ C 0.43

Formula C₂₈H₂₉N₅O₂S

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 80.5
−1 ≤ LogP ≤ 5 4.05

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 499.6
LogP ≤ 5 4.05
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 80.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccsc23)CC1

InChI

InChI=1S/C28H29N5O2S/c29-19-28(21-4-2-1-3-5-21)9-11-31(12-10-28)24-22(18-30-23-8-17-36-25(23)24)27(35)33-15-13-32(14-16-33)26(34)20-6-7-20/h1-5,8,17-18,20H,6-7,9-16H2

InChIKey

DWGGPMABGPYZCH-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 CHEMBL4210811 →
UniProt UniProt P00352 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4210811”) →

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)