Ligand profile

TXP

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

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

Via homolog PDB 2oor UniProt P0C188 Formula C₂₁H₃₂N₇O₁₇P₃
Mol. weight 747.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TXP
PDB
2oor
UniProt (similar protein)
P0C188
Target protein
KP13_05028

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 747.44 Da
LogP (Crippen) -3.18
H-bond donors 9
H-bond acceptors 19
TPSA 364.15 Ų
Rotatable bonds 13
Aromatic rings 2 / 5
Heavy atoms 48
Fraction sp³ C 0.62
Formula C₂₁H₃₂N₇O₁₇P₃

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 364.1
  • −1 ≤ LogP ≤ 5 -3.18
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 747.4
  • LogP ≤ 5 -3.18
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 19
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 364.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5CC=C[C@@H](C5)C(=O)N)O)O)O)OP(=O)(O)O)N
InChI 
InChI=1S/C21H32N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-2,7-11,13-16,20-21,29-31H,3-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t9-,10+,11+,13+,14+,15+,16+,20+,21+/m0/s1
InChIKey 
MGWIKFWDIJJFDG-ILTSWSAWSA-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' 'PF05222

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)