Ligand profile

ZINC1422611

Virtual-screening candidate from ZINC.

Bound to: KP13_31765 — reductase SDR family protein

Via homolog UniProt V5VHN7 Formula C₂₅H₃₃N₃O₃
Tanimoto 0.56
Mol. weight 423.56 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1422611
UniProt (similar protein)
V5VHN7
Tanimoto
0.562
Target protein
KP13_31765

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 423.56 Da
LogP (Crippen) 4.42
H-bond donors 1
H-bond acceptors 6
TPSA 57.94 Ų
Rotatable bonds 9
Aromatic rings 3 / 3
Heavy atoms 31
Fraction sp³ C 0.40
Formula C₂₅H₃₃N₃O₃

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 57.9
  • −1 ≤ LogP ≤ 5 4.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 423.6
  • LogP ≤ 5 4.42
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 57.9
PAINS Alert

Matches PAINS filter: mannich_A(296). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1c(CN(CC)CC)n(-c2ccccc2)c2ccc(O)c(CN(C)C)c12
InChI 
InChI=1S/C25H33N3O3/c1-6-27(7-2)17-21-24(25(30)31-8-3)23-19(16-26(4)5)22(29)15-14-20(23)28(21)18-12-10-9-11-13-18/h9-15,29H,6-8,16-17H2,1-5H3
InChIKey 
VFFMWXAUNWCOQC-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
MLH
Homolog
V5VHN7

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_31765.

PDB 8

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)