UCSF

ZINC00538633

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 28 Yes

Popular Name: CI-1041 CI-1041

Find On: PubMed — Wikipedia — Google

CAS Number: 253450-09-8

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) 2.76 -1.59 -68.23 2 5 1 68 403.499 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRINA-1-E Glutamate [NMDA] Receptor Associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMD3A-4-E Glutamate [NMDA] Receptor Subunit 3A (cluster #4 Of 6), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMD3B-4-E Glutamate [NMDA] Receptor Subunit 3B (cluster #4 Of 6), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMDE4-4-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #4 Of 6), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.41 Functional ≤ 10μM
Z104297-2-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other Other 8 0.40 Binding ≤ 10μM
Z104297-1-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #1 Of 1), Other Other 8 0.40 Functional ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 7 0.41 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 4 0.42 Binding ≤ 1μM
Z104297 Z104297 Glutamate NMDA Receptor; GRIN1/GRIN2B 8 0.40 Binding ≤ 1μM
GRINA_HUMAN Q7Z429 Glutamate [NMDA] Receptor Associated Protein 1, Human 4 0.42 Binding ≤ 1μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 4 0.42 Binding ≤ 1μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 4 0.42 Binding ≤ 1μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 4 0.42 Binding ≤ 1μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 4 0.42 Binding ≤ 1μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 4 0.42 Binding ≤ 1μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 4 0.42 Binding ≤ 1μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 4 0.42 Binding ≤ 1μM
NMDZ1_HUMAN Q05586 Glutamate (NMDA) Receptor Subunit Zeta 1, Human 4 0.42 Binding ≤ 10μM
Z104297 Z104297 Glutamate NMDA Receptor; GRIN1/GRIN2B 8 0.40 Binding ≤ 10μM
GRINA_HUMAN Q7Z429 Glutamate [NMDA] Receptor Associated Protein 1, Human 4 0.42 Binding ≤ 10μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 4 0.42 Binding ≤ 10μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 4 0.42 Binding ≤ 10μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 4 0.42 Binding ≤ 10μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 4 0.42 Binding ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 4 0.42 Binding ≤ 10μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 4 0.42 Binding ≤ 10μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 4 0.42 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 6.6 0.41 Functional ≤ 10μM
Z104297 Z104297 Glutamate NMDA Receptor; GRIN1/GRIN2B 8 0.40 Functional ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 6.6 0.41 Functional ≤ 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

Rings

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