UCSF

ZINC12356042

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 8th, 2008 22 Yes

Popular Name: (bis(cyclopropylmethyl)amino)BLAHone (bis(cyclopropylmethyl)amino)BLA…

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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) 2.89 -1.03 -45.74 2 4 1 42 298.41 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 95 0.45 Binding ≤ 10μM
DRD2-23-E Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic Eukaryotes 7730 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 95 0.45 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 7730 0.33 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 95 0.45 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
Serotonin receptors

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