Ligand profile

CHEMBL3911750

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04775 — putative Na(+)/H(+) exchanger protein

Via homolog UniProt P48764 Formula C₇₀H₉₈Cl₂N₁₈O₂₀
pchembl 7.90 ~12.6 nM
Mol. weight 1582.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3911750
UniProt (similar protein)
P48764
pchembl
7.900 (~12.6 nM)
Target protein
KP13_04775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1582.57 Da
LogP (Crippen) 2.05
H-bond donors 14
H-bond acceptors 26
TPSA 507.66 Ų
Rotatable bonds 59
Aromatic rings 6 / 6
Heavy atoms 110
Fraction sp³ C 0.49
Formula C₇₀H₉₈Cl₂N₁₈O₂₀

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 507.7
  • −1 ≤ LogP ≤ 5 2.05
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1582.6
  • LogP ≤ 5 2.05
  • H-bond donors ≤ 5 14
  • H-bond acceptors ≤ 10 26
Veber's rules Fail
  • Rotatable bonds ≤ 10 59
  • TPSA ≤ 140 Ų 507.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)Nc1nc(-c2cccc(OCCOCCOCCOCCNC(=O)NCCOCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc3cccc(-c4nc(NC(=N)N)nc5ccc(Cl)cc45)c3)CC(=O)O)c2)c2cc(Cl)ccc2n1
InChI 
InChI=1S/C70H98Cl2N18O20/c71-51-7-9-57-55(43-51)63(85-67(83-57)87-65(73)74)49-3-1-5-53(41-49)109-39-37-107-35-33-105-31-29-103-23-15-81-69(97)79-13-21-101-27-25-99-19-11-77-59(91)45-89(47-61(93)94)17-18-90(48-62(95)96)46-60(92)78-12-20-100-26-28-102-22-14-80-70(98)82-16-24-104-30-32-106-34-36-108-38-40-110-54-6-2-4-50(42-54)64-56-44-52(72)8-10-58(56)84-68(86-64)88-66(75)76/h1-10,41-44H,11-40,45-48H2,(H,77,91)(H,78,92)(H,93,94)(H,95,96)(H2,79,81,97)(H2,80,82,98)(H4,73,74,83,85,87)(H4,75,76,84,86,88)
InChIKey 
FTMSDJCFLMBXJC-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
PF00999

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_04775.

PDB 2

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)