Ligand profile

ZINC95616601

Virtual-screening candidate from ZINC.

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog UniProt P16083 Formula C₁₉H₂₁N₅O₄

Tanimoto 1.00

Mol. weight 383.41 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC95616601
UniProt (similar protein): P16083
Tanimoto: 1.000
Target protein: VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 383.41 Da

LogP (Crippen) 1.78

H-bond donors 1

H-bond acceptors 8

TPSA 106.95 Å²

Rotatable bonds 4

Aromatic rings 3 / 4

Heavy atoms 28

Fraction sp³ C 0.32

Formula C₁₉H₂₁N₅O₄

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 107.0
−1 ≤ LogP ≤ 5 1.78

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 383.4
LogP ≤ 5 1.78
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 8

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 107.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC

InChI

InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)

InChIKey

IENZQIKPVFGBNW-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: XRA
Homolog: P16083

External resources

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

ZINC ZINC15 ZINC95616601 →
ZINC ZINC20 ZINC95616601 →
UniProt UniProt P16083 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC95616601”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2684.

PDB 60

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)