Ligand profile

CHEMBL3972691

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P48764 Formula C₆₄H₈₄N₆O₁₄S₂

pchembl 8.10 ~7.9 nM

Mol. weight 1225.54 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3972691
UniProt (similar protein): P48764
pchembl: 8.100 (~7.9 nM)
Target protein: KP13_04775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1225.54 Da

LogP (Crippen) 6.26

H-bond donors 4

H-bond acceptors 16

TPSA 230.86 Å²

Rotatable bonds 36

Aromatic rings 5 / 9

Heavy atoms 86

Fraction sp³ C 0.50

Formula C₆₄H₈₄N₆O₁₄S₂

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 230.9
−1 ≤ LogP ≤ 5 6.26

Lipinski's Rule of Five Fail 3 violations

MW ≤ 500 Da 1225.5
LogP ≤ 5 6.26
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 16

Veber's rules Fail

Rotatable bonds ≤ 10 36
TPSA ≤ 140 Å² 230.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1)c1cccc(C(=O)NCCOCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4ccccc4C[C@@H]3N3CCCCC3)cc2)c1

InChI

InChI=1S/C64H84N6O14S2/c71-63(65-26-34-77-38-42-81-44-40-79-36-28-67-85(73,74)55-22-18-53(19-23-55)83-61-57-16-5-3-12-49(57)47-59(61)69-30-7-1-8-31-69)51-14-11-15-52(46-51)64(72)66-27-35-78-39-43-82-45-41-80-37-29-68-86(75,76)56-24-20-54(21-25-56)84-62-58-17-6-4-13-50(58)48-60(62)70-32-9-2-10-33-70/h3-6,11-25,46,59-62,67-68H,1-2,7-10,26-45,47-48H2,(H,65,71)(H,66,72)/t59-,60-,61-,62-/m0/s1

InChIKey

UQPFBTSJQIOQDK-YYHFWCTESA-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: 763122
Binding sites: PF00999

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL3972691 →
UniProt UniProt P48764 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3972691”) →

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)