Ligand profile

ZINC12651979

Virtual-screening candidate from ZINC.

Bound to: VK055_0557 — 1-pyrroline dehydrogenase

Via homolog UniProt O94788 Formula C₂₄H₂₆N₆O₄

Tanimoto 0.79

Mol. weight 462.51 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC12651979
UniProt (similar protein): O94788
Tanimoto: 0.788
Target protein: VK055_0557

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 462.51 Da

LogP (Crippen) 1.35

H-bond donors 0

H-bond acceptors 9

TPSA 98.51 Å²

Rotatable bonds 4

Aromatic rings 4 / 5

Heavy atoms 34

Fraction sp³ C 0.33

Formula C₂₄H₂₆N₆O₄

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 98.5
−1 ≤ LogP ≤ 5 1.35

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 462.5
LogP ≤ 5 1.35
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 9

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 98.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1cccc(Cn2c(N3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1

InChI

InChI=1S/C24H26N6O4/c1-16-6-4-7-17(14-16)15-30-19-20(26(2)24(33)27(3)22(19)32)25-23(30)29-11-9-28(10-12-29)21(31)18-8-5-13-34-18/h4-8,13-14H,9-12,15H2,1-3H3

InChIKey

HJZKAHPOYBVDFH-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: CHEMBL3416557
Homolog: O94788

External resources

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

ZINC ZINC15 ZINC12651979 →
ZINC ZINC20 ZINC12651979 →
UniProt UniProt O94788 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC12651979”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0557.

PDB 13

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

Ligand PDB entry

ChEMBL 54

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)