Ligand profile

ZINC57122070

Virtual-screening candidate from ZINC.

Bound to: KP13_04095 — Aldehyde dehydrogenase

Via homolog UniProt P47895 Formula C₂₆H₃₀N₆O₂

Tanimoto 1.00

Mol. weight 458.57 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC57122070
UniProt (similar protein): P47895
Tanimoto: 1.000
Target protein: KP13_04095

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 458.57 Da

LogP (Crippen) 2.11

H-bond donors 0

H-bond acceptors 8

TPSA 68.30 Å²

Rotatable bonds 5

Aromatic rings 4 / 5

Heavy atoms 34

Fraction sp³ C 0.35

Formula C₂₆H₃₀N₆O₂

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 68.3
−1 ≤ LogP ≤ 5 2.11

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 458.6
LogP ≤ 5 2.11
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 8

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 68.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1ccc(Cn2c(CN3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1

InChI

InChI=1S/C26H30N6O2/c1-19-9-11-20(12-10-19)17-32-22(27-24-23(32)25(33)29(3)26(34)28(24)2)18-30-13-15-31(16-14-30)21-7-5-4-6-8-21/h4-12H,13-18H2,1-3H3

InChIKey

GMVUMBGIYUUGGN-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ nearest_k
Query: CHEMBL3416559
Homolog: P47895

External resources

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

ZINC ZINC15 ZINC57122070 →
ZINC ZINC20 ZINC57122070 →
UniProt UniProt P47895 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC57122070”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04095.

PDB 12

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)