Ligand profile

ZINC27149553

Virtual-screening candidate from ZINC.

Bound to: KP13_04479 — Putative NADP-dependent oxidoreductase

Via homolog UniProt Q9EQZ5 Formula C₂₆H₂₁ClN₂O₅
Tanimoto 0.73
Mol. weight 476.92 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC27149553
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 476.92 Da
LogP (Crippen) 4.55
H-bond donors 1
H-bond acceptors 6
TPSA 100.62 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 34
Fraction sp³ C 0.12
Formula C₂₆H₂₁ClN₂O₅

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 100.6
  • −1 ≤ LogP ≤ 5 4.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 476.9
  • LogP ≤ 5 4.55
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 100.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(c1)c(CC(=O)Oc1ccc(C(N)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChI 
InChI=1S/C26H21ClN2O5/c1-15-21(14-24(30)34-19-9-5-16(6-10-19)25(28)31)22-13-20(33-2)11-12-23(22)29(15)26(32)17-3-7-18(27)8-4-17/h3-13H,14H2,1-2H3,(H2,28,31)
InChIKey 
PQWSUCHILRAEOU-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.

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)