Ligand profile

LVS

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00577 — ATP-dependent protease hslV

Via homolog PDB 1kyi UniProt P43772 Formula C₂₈H₄₃IN₄O₈S
Mol. weight 722.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
LVS
PDB
1kyi
UniProt (similar protein)
P43772
Target protein
KP13_00577

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 722.64 Da
LogP (Crippen) 3.60
H-bond donors 4
H-bond acceptors 8
TPSA 184.81 Ų
Rotatable bonds 16
Aromatic rings 1 / 1
Heavy atoms 42
Fraction sp³ C 0.61
Formula C₂₈H₄₃IN₄O₈S

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 184.8
  • −1 ≤ LogP ≤ 5 3.60
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 722.6
  • LogP ≤ 5 3.60
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 184.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@@H](C=CS(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(c(c(c1)I)O)[N+](=O)[O-]
InChI 
InChI=1S/C28H43IN4O8S/c1-16(2)10-20(8-9-42(7,40)41)30-27(36)23(12-18(5)6)32-28(37)22(11-17(3)4)31-25(34)15-19-13-21(29)26(35)24(14-19)33(38)39/h8-9,13-14,16-18,20,22-23,35H,10-12,15H2,1-7H3,(H,30,36)(H,31,34)(H,32,37)/t20-,22+,23+/m1/s1
InChIKey 
RSYTXXARKSZDKY-PUHATCMVSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00227

External resources

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