UCSF

ZINC36126763

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 40 No

Popular Name: methyl methyl

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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) 5.11 13.52 -45.31 2 8 1 79 538.672 8 ↓
Hi High (pH 8-9.5) 5.11 11.31 -13.78 1 8 0 78 537.664 8 ↓
Mid Mid (pH 6-8) 5.11 13.19 -41.22 2 8 1 79 538.672 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 880 0.21 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 880 0.21 Binding ≤ 1μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 5.8 0.29 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 880 0.21 Binding ≤ 10μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 5.8 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Tachykinin receptors bind tachykinins
Voltage gated Potassium channels

Rings

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

No pre-computed analogs available. Try a structural similarity search.