Ligand profile

CHEMBL5185941

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01084 — peptidase C56 protein

Via homolog UniProt Q99497 Formula C₃₃H₃₉BF₂N₁₀O₂S
Mol. weight 688.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5185941
UniProt (similar protein)
Q99497
Target protein
KP13_01084

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 688.62 Da
LogP (Crippen) 4.27
H-bond donors 1
H-bond acceptors 10
TPSA 127.98 Ų
Rotatable bonds 9
Aromatic rings 3 / 7
Heavy atoms 49
Fraction sp³ C 0.48
Formula C₃₃H₃₉BF₂N₁₀O₂S

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 128.0
  • −1 ≤ LogP ≤ 5 4.27
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 688.6
  • LogP ≤ 5 4.27
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 10
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 128.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=CC(C)=[N+]2C1=C(CCCCc1cn(CC(=O)N3CCc4nc(NC(=O)[C@@H]5CCN(C#N)C5)sc4C3)nn1)c1c(C)cc(C)n1[B-]2(F)F
InChI 
InChI=1S/C33H39BF2N10O2S/c1-20-13-22(3)45-30(20)26(31-21(2)14-23(4)46(31)34(45,35)36)8-6-5-7-25-16-44(41-40-25)18-29(47)43-12-10-27-28(17-43)49-33(38-27)39-32(48)24-9-11-42(15-24)19-37/h13-14,16,24H,5-12,15,17-18H2,1-4H3,(H,38,39,48)/t24-/m1/s1
InChIKey 
DHXYPFJKDQWPKY-XMMPIXPASA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Binding sites
PF01965

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_01084.

PDB 16

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

Ligand PDB entry

ChEMBL 37

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)