Ligand profile

CHEMBL52035

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 C₄₅H₇₂N₂O₁₃
pchembl 9.22 ~0.6 nM
Mol. weight 849.07 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL52035
UniProt (similar protein)
P62942
pchembl
9.220 (~0.6 nM)
Target protein
KP13_01972

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 849.07 Da
LogP (Crippen) 3.98
H-bond donors 3
H-bond acceptors 13
TPSA 210.45 Ų
Rotatable bonds 9
Aromatic rings 0 / 4
Heavy atoms 60
Fraction sp³ C 0.80
Formula C₄₅H₇₂N₂O₁₃

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 210.4
  • −1 ≤ LogP ≤ 5 3.98
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 849.1
  • LogP ≤ 5 3.98
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 210.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OCC(N)=O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChI 
InChI=1S/C45H72N2O13/c1-10-31-18-25(2)17-26(3)19-37(56-8)41-38(57-9)21-28(5)45(54,60-41)42(51)43(52)47-16-12-11-13-32(47)44(53)59-40(29(6)33(48)23-34(31)49)27(4)20-30-14-15-35(36(22-30)55-7)58-24-39(46)50/h18,20,26,28-33,35-38,40-41,48,54H,10-17,19,21-24H2,1-9H3,(H2,46,50)/b25-18+,27-20+/t26-,28+,29+,30?,31+,32-,33-,35+,36+,37-,38-,40+,41+,45+/m0/s1
InChIKey 
DVWDDJAZRKIITP-AMLRYPQOSA-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
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)