Ligand profile

838

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

Bound to: KP13_00717 — Peptidyl-prolyl cis-trans isomerase A

Via homolog PDB 5ta4 UniProt P62937 Formula C₃₀H₄₄N₄O₆
Mol. weight 556.70 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
838
PDB
5ta4
UniProt (similar protein)
P62937
Target protein
KP13_00717

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 556.70 Da
LogP (Crippen) 2.89
H-bond donors 3
H-bond acceptors 7
TPSA 126.07 Ų
Rotatable bonds 2
Aromatic rings 1 / 3
Heavy atoms 40
Fraction sp³ C 0.60
Formula C₃₀H₄₄N₄O₆

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 126.1
  • −1 ≤ LogP ≤ 5 2.89
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 556.7
  • LogP ≤ 5 2.89
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 126.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1c2cccc(c2)/C=C/CC[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H](N3)C(=O)O1)C)C(C)C)C)OC
InChI 
InChI=1S/C30H44N4O6/c1-18(2)26-28(36)31-20(4)29(37)34-16-10-14-24(33-34)30(38)40-21(5)23-13-9-12-22(17-23)11-7-8-15-25(39-6)19(3)27(35)32-26/h7,9,11-13,17-21,24-26,33H,8,10,14-16H2,1-6H3,(H,31,36)(H,32,35)/b11-7+/t19-,20+,21-,24+,25-,26+/m1/s1
InChIKey 
BSBCQRNFTUWDHR-GUUAQPORSA-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
PF00160

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_00717.

PDB 39

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)