Ligand profile

CHEMBL6063426

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P62942 Formula C₃₆H₄₉NO₈
pchembl 9.47 ~0.3 nM
Mol. weight 623.79 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6063426
UniProt (similar protein)
P62942
pchembl
9.470 (~0.3 nM)
Target protein
KP13_01972

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 623.79 Da
LogP (Crippen) 4.34
H-bond donors 2
H-bond acceptors 8
TPSA 130.44 Ų
Rotatable bonds 4
Aromatic rings 1 / 4
Heavy atoms 45
Fraction sp³ C 0.61
Formula C₃₆H₄₉NO₈

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 130.4
  • −1 ≤ LogP ≤ 5 4.34
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 623.8
  • LogP ≤ 5 4.34
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 130.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H](Cc1ccccc1)[C@@H]1/C=C\C/C=C\C(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O1
InChI 
InChI=1S/C36H49NO8/c1-5-27(22-26-14-8-6-9-15-26)31-18-11-7-10-17-29(38)24(3)32(39)25(4)30-20-19-23(2)36(43,45-30)33(40)34(41)37-21-13-12-16-28(37)35(42)44-31/h6,8-11,14-15,17-18,23-25,27-28,30-32,39,43H,5,7,12-13,16,19-22H2,1-4H3/b17-10-,18-11-/t23-,24-,25+,27-,28+,30+,31+,32+,36-/m1/s1
InChIKey 
IQNBLZMXMMTTQN-YCOAWTNKSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Activity
1077754
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 25

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

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)