Ligand profile

CHEMBL3946862

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P48764 Formula C₇₈H₁₁₄Cl₂N₂₂O₁₈
pchembl 8.20 ~6.3 nM
Mol. weight 1718.81 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3946862
UniProt (similar protein)
P48764
pchembl
8.200 (~6.3 nM)
Target protein
KP13_04775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1718.81 Da
LogP (Crippen) 1.54
H-bond donors 14
H-bond acceptors 28
TPSA 502.16 Ų
Rotatable bonds 59
Aromatic rings 6 / 8
Heavy atoms 120
Fraction sp³ C 0.54
Formula C₇₈H₁₁₄Cl₂N₂₂O₁₈

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 502.2
  • −1 ≤ LogP ≤ 5 1.54
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1718.8
  • LogP ≤ 5 1.54
  • H-bond donors ≤ 5 14
  • H-bond acceptors ≤ 10 28
Veber's rules Fail
  • Rotatable bonds ≤ 10 59
  • TPSA ≤ 140 Ų 502.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)NCCOCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN4CCN(c5cccc(-c6nc(NC(=N)N)nc7ccc(Cl)cc67)c5)CC4)CC(=O)O)CC3)c2)c2cc(Cl)ccc2n1
InChI 
InChI=1S/C78H114Cl2N22O18/c79-59-7-9-65-63(51-59)71(93-75(91-65)95-73(81)82)57-3-1-5-61(49-57)101-23-19-97(20-24-101)27-35-117-43-47-119-45-41-115-33-15-89-77(109)87-13-31-113-39-37-111-29-11-85-67(103)53-99(55-69(105)106)17-18-100(56-70(107)108)54-68(104)86-12-30-112-38-40-114-32-14-88-78(110)90-16-34-116-42-46-120-48-44-118-36-28-98-21-25-102(26-22-98)62-6-2-4-58(50-62)72-64-52-60(80)8-10-66(64)92-76(94-72)96-74(83)84/h1-10,49-52H,11-48,53-56H2,(H,85,103)(H,86,104)(H,105,106)(H,107,108)(H2,87,89,109)(H2,88,90,110)(H4,81,82,91,93,95)(H4,83,84,92,94,96)
InChIKey 
DDZLBQLMAQMADV-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)