Ligand profile

OP8

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

Bound to: KP13_01972 — FKBP-type 16 kDa peptidyl-prolyl cis-trans isomerase

Via homolog PDB 6yf1 UniProt P62942 Formula C₄₃H₆₉NO₁₃
Mol. weight 808.02 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OP8
PDB
6yf1
UniProt (similar protein)
P62942
Target protein
KP13_01972

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 808.02 Da
LogP (Crippen) 3.68
H-bond donors 3
H-bond acceptors 13
TPSA 190.89 Ų
Rotatable bonds 6
Aromatic rings 0 / 5
Heavy atoms 57
Fraction sp³ C 0.86
Formula C₄₃H₆₉NO₁₃

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 190.9
  • −1 ≤ LogP ≤ 5 3.68
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 808.0
  • LogP ≤ 5 3.68
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 190.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@@H]1[C@@H]2[C@](O2)(C[C@@H](C[C@@H]([C@@H]3[C@H](C[C@H]([C@@](O3)(C(=O)C(=O)N4CCCC[C@H]4C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]5CC[C@H]([C@@H](C5)OC)O)/C)O)C)OC)OC)C)C
InChI 
InChI=1S/C43H69NO13/c1-10-28-32(47)21-31(46)26(5)36(24(3)18-27-14-15-30(45)33(20-27)52-7)55-41(50)29-13-11-12-16-44(29)40(49)38(48)43(51)25(4)19-35(54-9)37(56-43)34(53-8)17-23(2)22-42(6)39(28)57-42/h18,23,25-31,33-37,39,45-46,51H,10-17,19-22H2,1-9H3/b24-18+/t23-,25-,26-,27+,28+,29+,30-,31+,33-,34+,35+,36-,37-,39-,42-,43-/m1/s1
InChIKey 
AENOGGYTSDNCLT-IEPMLCQJSA-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
PF00254

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_01972.

PDB 24

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 50

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

Compound Similarity (Tanimoto)