Binder profile

CHEMBL1555842

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA0552 — phosphoglycerate kinase

Via homolog UniProt P07378 C32H57N3O6S9
Mol. weight 868.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1555842
UniProt (similar protein)
P07378
Target protein
PA0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 868.43 Da
LogP (Crippen) 7.51
H-bond donors 5
H-bond acceptors 11
TPSA 143.08 Ų
Rotatable bonds 10
Aromatic rings 1 / 5
Heavy atoms 50
Fraction sp³ C 0.91
Formula C32H57N3O6S9

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.

Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 868.4
  • LogP ≤ 5 7.51
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 143.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(CCC(C)C(C)(C)C)[C@@H]1CC[C@H]2C3C[C@H](OS(O)(=S)=S)[C@H]4C[C@H](OS(O)(=S)=S)[C@@H](OS(O)(=S)=S)C[C@]4(C)[C@H]3CC[C@]12C.Nc1ncc[nH]1
InChI 
InChI=1S/C29H52O6S9.C3H5N3/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(33-42(30,36)37)23-15-25(34-43(31,38)39)26(35-44(32,40)41)16-29(23,7)22(19)12-13-28(20,21)6;4-3-5-1-2-6-3/h17-26H,8-16H2,1-7H3,(H,30,36,37)(H,31,38,39)(H,32,40,41);1-2H,(H3,4,5,6)/t17?,18?,19?,20-,21-,22-,23+,24-,25-,26-,28+,29+;/m0./s1
InChIKey 
FCISAPOTRKLQGS-BWWYLJGPSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
active
Binding sites
PF00162

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA0552.

PDB 4

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)