Ligand profile

CHEMBL113123

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03893 — Succinate-semialdehyde dehydrogenase [NADP+]

Via homolog UniProt P05091 Formula C₂₆H₃₀O₆

pchembl 8.52 ~3.0 nM

Mol. weight 438.52 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL113123
UniProt (similar protein): P05091
pchembl: 8.520 (~3.0 nM)
Target protein: KP13_03893

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 438.52 Da

LogP (Crippen) 6.14

H-bond donors 2

H-bond acceptors 5

TPSA 96.97 Å²

Rotatable bonds 13

Aromatic rings 3 / 3

Heavy atoms 32

Fraction sp³ C 0.38

Formula C₂₆H₃₀O₆

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 97.0
−1 ≤ LogP ≤ 5 6.14

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 438.5
LogP ≤ 5 6.14
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Fail

Rotatable bonds ≤ 10 13
TPSA ≤ 140 Å² 97.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(O)CCCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1

InChI

InChI=1S/C26H30O6/c27-20-12-10-19(11-13-20)23-18-32-24-17-21(14-15-22(24)26(23)30)31-16-8-6-4-2-1-3-5-7-9-25(28)29/h10-15,17-18,27H,1-9,16H2,(H,28,29)

InChIKey

QZLSDKZTRILVNR-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 CHEMBL113123 →
UniProt UniProt P05091 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL113123”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03893.

PDB 15

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)