Ligand profile

ZINC59916715

Virtual-screening candidate from ZINC.

Bound to: KP13_03261 — Quinolinate synthase A

Via homolog UniProt O57767 Formula C₁₁H₁₃NO₄

Tanimoto 0.61

Mol. weight 223.23 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC59916715
UniProt (similar protein): O57767
Tanimoto: 0.606
Target protein: KP13_03261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 223.23 Da

LogP (Crippen) 1.74

H-bond donors 1

H-bond acceptors 4

TPSA 76.49 Å²

Rotatable bonds 2

Aromatic rings 1 / 1

Heavy atoms 16

Fraction sp³ C 0.36

Formula C₁₁H₁₃NO₄

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 76.5
−1 ≤ LogP ≤ 5 1.74

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 223.2
LogP ≤ 5 1.74
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 2
TPSA ≤ 140 Å² 76.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(C)(C)OC(=O)c1cccnc1C(=O)O

InChI

InChI=1S/C11H13NO4/c1-11(2,3)16-10(15)7-5-4-6-12-8(7)9(13)14/h4-6H,1-3H3,(H,13,14)

InChIKey

CJNOKBVLGGIMFJ-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: NTM
Homolog: O57767

External resources

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

ZINC ZINC15 ZINC59916715 →
ZINC ZINC20 ZINC59916715 →
UniProt UniProt O57767 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC59916715”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03261.

PDB 22

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)