Ligand profile

ZINC14977605

Virtual-screening candidate from ZINC.

Bound to: VK055_3564 — oxalate/formate antiporter transporter family protein

Via homolog UniProt O60669 Formula C₂₆H₂₈N₄O₄S

Tanimoto 0.99

Mol. weight 492.60 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC14977605
UniProt (similar protein): O60669
Tanimoto: 0.985
Target protein: VK055_3564

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 492.60 Da

LogP (Crippen) 2.76

H-bond donors 1

H-bond acceptors 8

TPSA 97.43 Å²

Rotatable bonds 5

Aromatic rings 4 / 5

Heavy atoms 35

Fraction sp³ C 0.38

Formula C₂₆H₂₈N₄O₄S

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 97.4
−1 ≤ LogP ≤ 5 2.76

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 492.6
LogP ≤ 5 2.76
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 8

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 97.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccnc4ccccc34)sc21

InChI

InChI=1S/C26H28N4O4S/c1-15(2)13-30-25-22(23(32)28(3)26(30)34)21(24(33)29-11-9-17(31)14-29)20(35-25)12-16-8-10-27-19-7-5-4-6-18(16)19/h4-8,10,15,17,31H,9,11-14H2,1-3H3/t17-/m1/s1

InChIKey

JOFQERPJMGKMMX-QGZVFWFLSA-N

Provenance

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

Method: LigQ nearest_k
Query: CHEMBL5723356
Homolog: O60669

External resources

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

ZINC ZINC15 ZINC14977605 →
ZINC ZINC20 ZINC14977605 →
UniProt UniProt O60669 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC14977605”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_3564.

PDB 4

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

Ligand PDB entry

ChEMBL 2

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)