Ligand profile

ZINC7737511

Virtual-screening candidate from ZINC.

Bound to: KP13_00987 — NADH-quinone oxidoreductase subunit H

Via homolog UniProt P03887 Formula C₂₀H₂₅NO₃
Tanimoto 0.88
Mol. weight 327.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC7737511
UniProt (similar protein)
P03887
Tanimoto
0.878
Target protein
KP13_00987

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 327.42 Da
LogP (Crippen) 3.93
H-bond donors 1
H-bond acceptors 3
TPSA 47.56 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.35
Formula C₂₀H₂₅NO₃

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

  • TPSA ≤ 90 Ų 47.6
  • −1 ≤ LogP ≤ 5 3.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 327.4
  • LogP ≤ 5 3.93
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 47.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChI 
InChI=1S/C20H25NO3/c1-20(2,3)16-9-7-15(8-10-16)19(22)21-13-14-6-11-17(23-4)18(12-14)24-5/h6-12H,13H2,1-5H3,(H,21,22)
InChIKey 
UYVDEBGWWFRCBN-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
CHEMBL2273116
Homolog
P03887

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_00987.

PDB 23

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

Ligand PDB entry

ChEMBL 29

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)