Ligand profile

K91

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

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

Via homolog PDB 3az9 UniProt Q965D7 Formula C₁₅H₉Cl₂NO₂
Mol. weight 306.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
K91
PDB
3az9
UniProt (similar protein)
Q965D7
Target protein
KP13_01799

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 306.15 Da
LogP (Crippen) 5.04
H-bond donors 1
H-bond acceptors 3
TPSA 42.35 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.00
Formula C₁₅H₉Cl₂NO₂

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 42.4
  • −1 ≤ LogP ≤ 5 5.04
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 306.1
  • LogP ≤ 5 5.04
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 42.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc2c(ccc(c2nc1)Oc3cc(ccc3O)Cl)Cl
InChI 
InChI=1S/C15H9Cl2NO2/c16-9-3-5-12(19)14(8-9)20-13-6-4-11(17)10-2-1-7-18-15(10)13/h1-8,19H
InChIKey 
PXDPCRTVJVDTRN-UHFFFAOYSA-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
PF07977

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 20

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 50

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

Compound Similarity (Tanimoto)