Ligand profile

CHEMBL48863

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 C₅₁H₈₂N₂O₁₃
pchembl 8.70 ~2.0 nM
Mol. weight 931.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL48863
UniProt (similar protein)
P62942
pchembl
8.700 (~2.0 nM)
Target protein
KP13_01972

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 931.22 Da
LogP (Crippen) 5.95
H-bond donors 3
H-bond acceptors 13
TPSA 196.46 Ų
Rotatable bonds 10
Aromatic rings 0 / 5
Heavy atoms 66
Fraction sp³ C 0.82
Formula C₅₁H₈₂N₂O₁₃

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 196.5
  • −1 ≤ LogP ≤ 5 5.95
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 931.2
  • LogP ≤ 5 5.95
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 196.5
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(=O)NC4CCCCC4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChI 
InChI=1S/C51H82N2O13/c1-10-36-23-30(2)22-31(3)24-43(62-8)47-44(63-9)26-33(5)51(60,66-47)48(57)49(58)53-21-15-14-18-38(53)50(59)65-46(34(6)39(54)28-40(36)55)32(4)25-35-19-20-41(42(27-35)61-7)64-29-45(56)52-37-16-12-11-13-17-37/h23,25,31,33-39,41-44,46-47,54,60H,10-22,24,26-29H2,1-9H3,(H,52,56)/b30-23+,32-25+/t31-,33+,34+,35?,36+,38-,39-,41+,42+,43-,44-,46+,47+,51+/m0/s1
InChIKey 
PHGJPBSRNFJRSE-FEROYBBRSA-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)