UCSF

ZINC29569159

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 15th, 2009 33 Yes

Popular Name: isobutyl isobutyl

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.10 9.56 -29.05 4 7 0 99 446.551 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 430 0.27 Binding ≤ 10μM
NMBR-1-E Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 430 0.27 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 430 0.27 Binding ≤ 10μM
NMBR_HUMAN P28336 Neuromedin B Receptor, Human 4700 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors
Tachykinin receptors bind tachykinins

Analogs ( Draw Identity 99% 90% 80% 70% )