UCSF

ZINC00005936

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 24 Yes

Popular Name: 1-((1S,2S)-1-Hydroxy-1-(4-hydroxyphenyl)propan-2-yl)-4-phenylpiperidin-4-ol 1-((1S,2S)-1-Hydroxy-1-(4-hydrox…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 134234-12-1 , 188591-67-5 , 189894-57-3 , [134234-12-1]

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) 2.43 -3.61 -37.03 4 4 1 65 328.432 4 ↓
Hi High (pH 8-9.5) 2.68 9.21 -47.6 2 5 1 55 356.49 4 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Indications antidepressant KeyOrganics Bioactives
Warnings IRRITANT Matrix Scientific
Indications neuroprotectant KeyOrganics Bioactives
PUBCHEM_PATENT_ID US5710168; US5716961 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 10000 0.29 Binding ≤ 10μM
NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 27 0.44 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 27 0.44 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 74 0.42 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 73 0.42 Functional ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 4250 0.31 ADME/T ≤ 10μM
Z104297-2-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other Other 30 0.44 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 5700 0.31 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 11 0.46 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 11 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NMDZ1_HUMAN Q05586 Glutamate (NMDA) Receptor Subunit Zeta 1, Human 11 0.46 Binding ≤ 1μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 27 0.44 Binding ≤ 1μM
Z104297 Z104297 Glutamate NMDA Receptor; GRIN1/GRIN2B 11 0.46 Binding ≤ 1μM
NMD3A_RAT Q9R1M7 Glutamate [NMDA] Receptor Subunit 3A, Rat 27 0.44 Binding ≤ 1μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 11 0.46 Binding ≤ 1μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 27 0.44 Binding ≤ 1μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 11 0.46 Binding ≤ 1μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 11 0.46 Binding ≤ 1μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 11 0.46 Binding ≤ 1μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 14 0.46 Binding ≤ 1μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 11 0.46 Binding ≤ 1μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 11 0.46 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 5700 0.31 Binding ≤ 10μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 27 0.44 Binding ≤ 10μM
NMDZ1_HUMAN Q05586 Glutamate (NMDA) Receptor Subunit Zeta 1, Human 11 0.46 Binding ≤ 10μM
Z104297 Z104297 Glutamate NMDA Receptor; GRIN1/GRIN2B 11 0.46 Binding ≤ 10μM
NMD3A_RAT Q9R1M7 Glutamate [NMDA] Receptor Subunit 3A, Rat 27 0.44 Binding ≤ 10μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 11 0.46 Binding ≤ 10μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 11 0.46 Binding ≤ 10μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 27 0.44 Binding ≤ 10μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 11 0.46 Binding ≤ 10μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 11 0.46 Binding ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 14 0.46 Binding ≤ 10μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 11 0.46 Binding ≤ 10μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 11 0.46 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 10000 0.29 Binding ≤ 10μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 73 0.42 Functional ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 10.2 0.47 Functional ≤ 10μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 74 0.42 Functional ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 41 0.43 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 11 0.46 Functional ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 4250 0.31 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CREB phosphorylation through the activation of CaMKII
CYP2E1 reactions
EPHB-mediated forward signaling
Fatty acids
Miscellaneous substrates
Ras activation uopn Ca2+ infux through NMDA receptor
Unblocking of NMDA receptor, glutamate binding and activation
Voltage gated Potassium channels
Xenobiotics

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