Ligand profile

CHEMBL4635564

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05210 — Putative metabolite transport protein

Via homolog UniProt P11169 Formula C₂₉H₃₁N₇O₂
pchembl 6.86 ~138.0 nM
Mol. weight 509.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4635564
UniProt (similar protein)
P11169
pchembl
6.860 (~138.0 nM)
Target protein
KP13_05210

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 509.61 Da
LogP (Crippen) 4.36
H-bond donors 4
H-bond acceptors 7
TPSA 116.85 Ų
Rotatable bonds 8
Aromatic rings 4 / 6
Heavy atoms 38
Fraction sp³ C 0.31
Formula C₂₉H₃₁N₇O₂

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 116.9
  • −1 ≤ LogP ≤ 5 4.36
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 509.6
  • LogP ≤ 5 4.36
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 116.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CNCC3)c1)NC1CCCC1
InChI 
InChI=1S/C29H31N7O2/c37-27(33-22-5-1-2-6-22)18-38-24-7-3-4-20(14-24)28-35-26-12-13-30-17-25(26)29(36-28)34-23-10-8-19(9-11-23)21-15-31-32-16-21/h3-4,7-11,14-16,22,30H,1-2,5-6,12-13,17-18H2,(H,31,32)(H,33,37)(H,34,35,36)
InChIKey 
DKSAIPVSZNPOAO-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
ChEMBL
Binding sites
PF00083

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_05210.

PDB 4

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

Ligand PDB entry

ChEMBL 99

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)