Ligand profile

PC1

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

Bound to: KP13_05028 — NAD(P) transhydrogenase subunit beta

Via homolog PDB 6qti UniProt W5PFI3 Formula C₄₄H₈₈NO₈P
Mol. weight 790.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PC1
PDB
6qti
UniProt (similar protein)
W5PFI3
Target protein
KP13_05028

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 790.16 Da
LogP (Crippen) 12.17
H-bond donors 0
H-bond acceptors 8
TPSA 111.19 Ų
Rotatable bonds 42
Aromatic rings 0 / 0
Heavy atoms 54
Fraction sp³ C 0.95
Formula C₄₄H₈₈NO₈P

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 111.2
  • −1 ≤ LogP ≤ 5 12.17
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 790.2
  • LogP ≤ 5 12.17
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 42
  • TPSA ≤ 140 Ų 111.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChI 
InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1
InChIKey 
NRJAVPSFFCBXDT-HUESYALOSA-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
PF02233' 'PF12769

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_05028.

PDB 3

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)