Ligand profile

KNW

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

Bound to: KP13_01264 — Soluble cytochrome b562

Via homolog PDB 6rz6 UniProt P0ABE7 Formula C₃₀H₃₀ClFN₂O₇
Mol. weight 585.03 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KNW
PDB
6rz6
UniProt (similar protein)
P0ABE7
Target protein
KP13_01264

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 585.03 Da
LogP (Crippen) 5.65
H-bond donors 3
H-bond acceptors 6
TPSA 125.40 Ų
Rotatable bonds 13
Aromatic rings 3 / 4
Heavy atoms 41
Fraction sp³ C 0.30
Formula C₃₀H₃₀ClFN₂O₇

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 125.4
  • −1 ≤ LogP ≤ 5 5.65
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 585.0
  • LogP ≤ 5 5.65
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 125.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(c2c(c1)N(C[C@H](O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3)OCCCCc4cc(ccc4Cl)F
InChI 
InChI=1S/C30H30ClFN2O7/c31-23-14-11-21(32)17-20(23)5-1-2-16-40-22-12-9-19(10-13-22)29(37)33-24-6-3-7-25-28(24)41-26(30(38)39)18-34(25)15-4-8-27(35)36/h3,6-7,9-14,17,26H,1-2,4-5,8,15-16,18H2,(H,33,37)(H,35,36)(H,38,39)/t26-/m0/s1
InChIKey 
JCUVQOJHURMRKB-SANMLTNESA-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
PF00001

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_01264.

PDB 10

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)