Ligand profile

T7X

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

Bound to: KP13_00988 — NADH-quinone oxidoreductase subunit G

Via homolog PDB 6rfr UniProt F2Z6F1 Formula C₄₇H₈₃O₁₃P
Mol. weight 887.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
T7X
PDB
6rfr
UniProt (similar protein)
F2Z6F1
Target protein
KP13_00988

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 887.14 Da
LogP (Crippen) 9.17
H-bond donors 6
H-bond acceptors 12
TPSA 209.51 Ų
Rotatable bonds 38
Aromatic rings 0 / 1
Heavy atoms 61
Fraction sp³ C 0.79
Formula C₄₇H₈₃O₁₃P

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 209.5
  • −1 ≤ LogP ≤ 5 9.17
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 887.1
  • LogP ≤ 5 9.17
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 38
  • TPSA ≤ 140 Ų 209.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C/C/C=C/CCCCC
InChI 
InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11+,19-17+,24-22-,30-28-/t39-,42?,43-,44+,45-,46-,47?/m1/s1
InChIKey 
KRTOMQDUKGRFDJ-XICPITOMSA-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
PF00146' 'PF00361' 'PF00420' 'PF00499' 'PF00507' 'PF10785

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_00988.

PDB 22

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)