Ligand profile

ZINC2191012

Virtual-screening candidate from ZINC.

Bound to: KP13_04479 — Putative NADP-dependent oxidoreductase

Via homolog UniProt Q9EQZ5 Formula C₂₂H₂₃ClN₂O₄

Tanimoto 0.73

Mol. weight 414.89 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC2191012
UniProt (similar protein): Q9EQZ5
Tanimoto: 0.732
Target protein: KP13_04479

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 414.89 Da

LogP (Crippen) 3.61

H-bond donors 1

H-bond acceptors 5

TPSA 69.56 Å²

Rotatable bonds 7

Aromatic rings 3 / 3

Heavy atoms 29

Fraction sp³ C 0.27

Formula C₂₂H₂₃ClN₂O₄

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 69.6
−1 ≤ LogP ≤ 5 3.61

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 414.9
LogP ≤ 5 3.61
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 69.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12

InChI

InChI=1S/C22H23ClN2O4/c1-14-18(13-21(26)24-10-11-28-2)19-12-17(29-3)8-9-20(19)25(14)22(27)15-4-6-16(23)7-5-15/h4-9,12H,10-11,13H2,1-3H3,(H,24,26)

InChIKey

IPWLVCQJIAIMNP-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: IMN
Homolog: Q9EQZ5

External resources

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

ZINC ZINC15 ZINC2191012 →
ZINC ZINC20 ZINC2191012 →
UniProt UniProt Q9EQZ5 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC2191012”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04479.

PDB 9

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)