Ligand profile

L0W

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00007 — Ribose import ATP-binding protein rbsA

Via homolog PDB 6s8n UniProt P0A9V4 Formula C₉₅H₁₈₂N₂O₂₅P₂
Mol. weight 1814.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
L0W
PDB
6s8n
UniProt (similar protein)
P0A9V4
Target protein
KP13_00007

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1814.44 Da
LogP (Crippen) 21.50
H-bond donors 9
H-bond acceptors 21
TPSA 394.53 Ų
Rotatable bonds 90
Aromatic rings 0 / 1
Heavy atoms 124
Fraction sp³ C 0.94
Formula C₉₅H₁₈₂N₂O₂₅P₂

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 394.5
  • −1 ≤ LogP ≤ 5 21.50
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 1814.4
  • LogP ≤ 5 21.50
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 21
Veber's rules Fail
  • Rotatable bonds ≤ 10 90
  • TPSA ≤ 140 Ų 394.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)COC)OC[C@H](CO)O[C@@H]([C@@H](COC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChI 
InChI=1S/C95H182N2O25P2/c1-8-14-20-26-32-38-39-45-51-57-63-69-88(104)117-81(67-61-55-49-43-36-30-24-18-12-5)73-90(106)120-93-91(97-86(102)72-80(66-60-54-48-42-35-29-23-17-11-4)116-87(103)68-62-56-50-44-37-31-25-19-13-6)95(119-84(77-113-7)92(93)121-123(107,108)109)115-75-82(74-98)118-94(122-124(110,111)112)83(96-85(101)70-78(99)64-58-52-46-40-33-27-21-15-9-2)76-114-89(105)71-79(100)65-59-53-47-41-34-28-22-16-10-3/h78-84,91-95,98-100H,8-77H2,1-7H3,(H,96,101)(H,97,102)(H2,107,108,109)(H2,110,111,112)/t78-,79-,80-,81-,82+,83-,84-,91-,92-,93-,94-,95-/m1/s1
InChIKey 
WFPYFXOOZWPZCO-PICFCIIGSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF03739

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_00007.

PDB 12

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)