Ligand profile

CHEMBL4858734

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03545 — Cysteine synthase B

Via homolog UniProt P9WP55 Formula C₄₃H₅₆O₁₇
pchembl 6.20 ~631.0 nM
Mol. weight 844.90 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4858734
UniProt (similar protein)
P9WP55
pchembl
6.200 (~631.0 nM)
Target protein
KP13_03545

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 844.90 Da
LogP (Crippen) 1.49
H-bond donors 7
H-bond acceptors 17
TPSA 257.43 Ų
Rotatable bonds 7
Aromatic rings 1 / 8
Heavy atoms 60
Fraction sp³ C 0.70
Formula C₄₃H₅₆O₁₇

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 257.4
  • −1 ≤ LogP ≤ 5 1.49
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 844.9
  • LogP ≤ 5 1.49
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 17
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 257.4
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1O[C@@H](O[C@@H]2C[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O[C@H]5CC[C@H](O)[C@H](C)O5)C(=O)C[C@](C)(O)C[C@@]4(O)C=C3)O[C@H](C)[C@H]2O)CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1
InChI 
InChI=1S/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3/t18-,19-,20+,21+,25-,26+,27-,28+,29+,31-,32-,33-,36+,37+,41-,42-,43-/m0/s1
InChIKey 
FJSYXNOFZQFOAN-FXPMUEKOSA-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
PF00291

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_03545.

PDB 8

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

Ligand PDB entry

ChEMBL 14

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)