Ligand profile

AP1

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 C₃₈H₄₇NO₁₁
pchembl 8.74 ~1.8 nM
Mol. weight 693.79 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
AP1
UniProt (similar protein)
P62942
pchembl
8.740 (~1.8 nM)
Target protein
KP13_01972

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 693.79 Da
LogP (Crippen) 5.99
H-bond donors 1
H-bond acceptors 10
TPSA 139.29 Ų
Rotatable bonds 17
Aromatic rings 3 / 4
Heavy atoms 50
Fraction sp³ C 0.45
Formula C₃₈H₄₇NO₁₁

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 139.3
  • −1 ≤ LogP ≤ 5 5.99
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 693.8
  • LogP ≤ 5 5.99
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 139.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@@H](c1cc(c(c(c1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O
InChI 
InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29-,30+/m0/s1
InChIKey 
XCCRAOPQCACRFC-OIFRRMEBSA-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)