Ligand profile

OOZ

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 6yf3 UniProt P62942 Formula C₄₂H₆₇NO₁₂
Mol. weight 777.99 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OOZ
PDB
6yf3
UniProt (similar protein)
P62942
Target protein
KP13_01972

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 777.99 Da
LogP (Crippen) 3.82
H-bond donors 4
H-bond acceptors 12
TPSA 189.36 Ų
Rotatable bonds 5
Aromatic rings 0 / 4
Heavy atoms 55
Fraction sp³ C 0.81
Formula C₄₂H₆₇NO₁₂

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 189.4
  • −1 ≤ LogP ≤ 5 3.82
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 778.0
  • LogP ≤ 5 3.82
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 189.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)O)C)\C
InChI 
InChI=1S/C42H67NO12/c1-9-29-17-23(2)16-24(3)18-34(47)38-36(53-8)20-26(5)42(51,55-38)39(48)40(49)43-15-11-10-12-30(43)41(50)54-37(27(6)32(45)22-33(29)46)25(4)19-28-13-14-31(44)35(21-28)52-7/h17,19,24,26-32,34-38,44-45,47,51H,9-16,18,20-22H2,1-8H3/b23-17+,25-19+/t24-,26+,27+,28-,29+,30-,31+,32-,34-,35+,36-,37+,38+,42+/m0/s1
InChIKey 
GORPFHTVXJBJQH-XJYRRQLNSA-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)