Ligand profile

ZINC2938326

Virtual-screening candidate from ZINC.

Bound to: KP13_01799 — (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

Via homolog UniProt O25928 Formula C₁₈H₁₄ClNO₅S₂
Tanimoto 0.74
Mol. weight 423.90 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2938326
UniProt (similar protein)
O25928
Tanimoto
0.742
Target protein
KP13_01799

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 423.90 Da
LogP (Crippen) 4.15
H-bond donors 1
H-bond acceptors 6
TPSA 79.98 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 27
Fraction sp³ C 0.17
Formula C₁₈H₁₄ClNO₅S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 80.0
  • −1 ≤ LogP ≤ 5 4.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 423.9
  • LogP ≤ 5 4.15
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 80.0
PAINS Alert

Matches PAINS filter: ene_rhod_A(235). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)SC1=S
InChI 
InChI=1S/C18H14ClNO5S2/c1-24-7-6-20-16(21)15(27-18(20)26)9-11-3-5-14(25-11)10-2-4-13(19)12(8-10)17(22)23/h2-5,8-9H,6-7H2,1H3,(H,22,23)/b15-9-
InChIKey 
BDNGHNFXVSHBNC-DHDCSXOGSA-N

Provenance

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

Method
LigQ nearest_k
Query
SCB
Homolog
O25928

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_01799.

PDB 21

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

Ligand PDB entry

ChEMBL 5

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)