Ligand profile

CHEMBL4216402

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₂₆H₃₂N₄O₅

pchembl 7.72 ~19.1 nM

Mol. weight 480.57 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4216402
UniProt (similar protein): P00352
pchembl: 7.720 (~19.1 nM)
Target protein: KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 480.57 Da

LogP (Crippen) 2.28

H-bond donors 0

H-bond acceptors 7

TPSA 84.44 Å²

Rotatable bonds 4

Aromatic rings 2 / 6

Heavy atoms 35

Fraction sp³ C 0.58

Formula C₂₆H₃₂N₄O₅

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 84.4
−1 ≤ LogP ≤ 5 2.28

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 480.6
LogP ≤ 5 2.28
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 84.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1ccc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2c1

InChI

InChI=1S/C26H32N4O5/c1-33-19-4-5-22-20(16-19)23(28-8-6-26(7-9-28)34-14-15-35-26)21(17-27-22)25(32)30-12-10-29(11-13-30)24(31)18-2-3-18/h4-5,16-18H,2-3,6-15H2,1H3

InChIKey

MVRZYUFICDYWBI-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 CHEMBL4216402 →
UniProt UniProt P00352 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4216402”) →

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)