UCSF

ZINC13642335

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 28 Yes

Popular Name: (2S*,3R*)-1-(PHENANTHREN-2-CARBONYL)PIPERAZINE-2,3-DICARBOXYLIC ACID (2S*,3R*)-1-(PHENANTHREN-2-CARBO…

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Other Names:

MFCD09971087

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) -1.55 6.69 -51.34 2 7 -1 110 377.376 3 ↓
Hi High (pH 8-9.5) -1.55 8.74 -135.8 1 7 -2 113 376.368 3 ↓
Lo Low (pH 4.5-6) -1.55 7.93 -40.92 3 7 0 114 378.384 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 5730 0.26 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 3230 0.27 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 96 0.35 Binding ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic Eukaryotes 1300 0.29 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 96 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 125 0.35 Binding ≤ 1μM
NMDE1_RAT Q00959 Glutamate [NMDA] Receptor Subunit Epsilon 1, Rat 550 0.31 Binding ≤ 1μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 310 0.33 Binding ≤ 1μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 96 0.35 Binding ≤ 1μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 125 0.35 Binding ≤ 1μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 125 0.35 Binding ≤ 10μM
NMDE1_RAT Q00959 Glutamate [NMDA] Receptor Subunit Epsilon 1, Rat 550 0.31 Binding ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 310 0.33 Binding ≤ 10μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 1300 0.29 Binding ≤ 10μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 125 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% )

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