Ligand profile

KC7

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

Bound to: KP13_01981 — Chaperone protein dnaK

Via homolog PDB 5aqx UniProt P0DMV8 Formula C₂₁H₂₃N₃O₄
Mol. weight 381.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KC7
PDB
5aqx
UniProt (similar protein)
P0DMV8
Target protein
KP13_01981

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 381.43 Da
LogP (Crippen) 1.72
H-bond donors 4
H-bond acceptors 7
TPSA 107.73 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 28
Fraction sp³ C 0.33
Formula C₂₁H₂₃N₃O₄

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 107.7
  • −1 ≤ LogP ≤ 5 1.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 381.4
  • LogP ≤ 5 1.72
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 107.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)COc2cccc3c2c(ncn3)N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)CO
InChI 
InChI=1S/C21H23N3O4/c25-10-14-9-16(20(27)19(14)26)24-21-18-15(22-12-23-21)7-4-8-17(18)28-11-13-5-2-1-3-6-13/h1-8,12,14,16,19-20,25-27H,9-11H2,(H,22,23,24)/t14-,16-,19-,20+/m1/s1
InChIKey 
CFXPBFZKXXQRCM-FCNFAXOHSA-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
PF00012

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_01981.

PDB 19

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

Ligand PDB entry

ChEMBL 100

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)