UCSF

ZINC38450402

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 23rd, 2010 27 Yes

Popular Name: N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropoxy]phenyl]-methanesulfonamide N-[4-[(2S)-3-[[2-(3,4-dichloroph…

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CAS Number: 457897-92-6

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) 3.10 3.95 -66.31 4 6 1 92 434.365 10 ↓
Hi High (pH 8-9.5) 3.10 2.76 -44.69 2 6 -1 90 432.349 10 ↓
Hi High (pH 8-9.5) 3.10 4.12 -79.83 3 6 0 94 433.357 10 ↓
Hi High (pH 8-9.5) 3.10 2.6 -16.06 3 6 0 88 433.357 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 188 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 188 0.35 Binding ≤ 1μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 188 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CREB phosphorylation through the activation of CaMKII
EPHB-mediated forward signaling
Ras activation uopn Ca2+ infux through NMDA receptor
Unblocking of NMDA receptor, glutamate binding and activation

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