Ligand profile

ZINC114897182

Virtual-screening candidate from ZINC.

Bound to: KP13_32254 — glycerol uptake facilitator protein

Via homolog UniProt P55088 Formula C₂₇H₃₇N₅O₂S
Tanimoto 0.79
Mol. weight 495.69 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC114897182
UniProt (similar protein)
P55088
Tanimoto
0.788
Target protein
KP13_32254

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 495.69 Da
LogP (Crippen) 3.50
H-bond donors 3
H-bond acceptors 4
TPSA 84.23 Ų
Rotatable bonds 11
Aromatic rings 4 / 4
Heavy atoms 35
Fraction sp³ C 0.41
Formula C₂₇H₃₇N₅O₂S

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 84.2
  • −1 ≤ LogP ≤ 5 3.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 495.7
  • LogP ≤ 5 3.50
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 84.2
PAINS Alert

Matches PAINS filter: indol_3yl_alk(461). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNS(=O)(=O)Cc1ccc2[nH]c(Cc3ccc4[nH]cc(CCN(C)C)c4c3)c(CCN(C)C)c2c1
InChI 
InChI=1S/C27H37N5O2S/c1-28-35(33,34)18-20-7-9-26-24(15-20)22(11-13-32(4)5)27(30-26)16-19-6-8-25-23(14-19)21(17-29-25)10-12-31(2)3/h6-9,14-15,17,28-30H,10-13,16,18H2,1-5H3
InChIKey 
UVOHQDUMFGSNEJ-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
CHEMBL128
Homolog
P55088

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_32254.

PDB 2

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

Ligand PDB entry

ChEMBL 11

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)