Ligand profile

ZINC299811551

Virtual-screening candidate from ZINC.

Bound to: KP13_15122 — Arabinose-proton symporter

Via homolog UniProt P11169 Formula C₂₉H₃₇NO₅
Tanimoto 1.00
Mol. weight 479.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC299811551
UniProt (similar protein)
P11169
Tanimoto
1.000
Target protein
KP13_15122

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 479.62 Da
LogP (Crippen) 3.49
H-bond donors 3
H-bond acceptors 5
TPSA 95.86 Ų
Rotatable bonds 2
Aromatic rings 1 / 4
Heavy atoms 35
Fraction sp³ C 0.52
Formula C₂₉H₃₇NO₅

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 95.9
  • −1 ≤ LogP ≤ 5 3.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 479.6
  • LogP ≤ 5 3.49
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 95.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)CCC[C@@H](O)C=CC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C
InChI 
InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/t18-,19-,22+,23+,24-,26+,27+,29+/m0/s1
InChIKey 
GBOGMAARMMDZGR-PKDRMWDMSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL411729
Homolog
P11169

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_15122.

PDB 4

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

Ligand PDB entry

ChEMBL 100

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)