UCSF

ZINC00014669

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: Ifenprodil Ifenprodil

Find On: PubMed — Wikipedia — Google

CAS Numbers: 23210-56-2 , 23210-58-4

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 3.58 7.91 -39.49 3 3 1 45 326.46 5 ↓

Vendor Notes

Note Type Comments Provided By
Purity 99% Fluorochem
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100657; .5 water; .5 tartaric acid NIH Clinical Collection via PubChem
Target NMDAR Selleck Chemicals
Target Others Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100657; SALT: .5 water; .5 tartaric acid NIH Clinical Collection via PubChem

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 238 0.39 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 610 0.36 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 110 0.41 Binding ≤ 10μM
HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 100 0.41 Binding ≤ 10μM
NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 13 0.46 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 13 0.46 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 13 0.46 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 94 0.41 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 13 0.46 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 13 0.46 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 13 0.46 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.41 Functional ≤ 10μM
NMDE3-2-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 263 0.38 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 110 0.41 Functional ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 220 0.39 Binding ≤ 10μM
Z104297-1-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #1 Of 1), Other Other 66 0.42 Functional ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 263 0.38 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 100 0.41 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 110 0.41 Binding ≤ 1μM
NMDZ1_HUMAN Q05586 Glutamate (NMDA) Receptor Subunit Zeta 1, Human 13 0.46 Binding ≤ 1μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 13 0.46 Binding ≤ 1μM
NMD3A_RAT Q9R1M7 Glutamate [NMDA] Receptor Subunit 3A, Rat 13 0.46 Binding ≤ 1μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 13 0.46 Binding ≤ 1μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 13 0.46 Binding ≤ 1μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 13 0.46 Binding ≤ 1μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 13 0.46 Binding ≤ 1μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 13 0.46 Binding ≤ 1μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 13 0.46 Binding ≤ 1μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 13 0.46 Binding ≤ 1μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 13 0.46 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 100 0.41 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 1000 0.35 Binding ≤ 1μM
5HT1A_MOUSE Q64264 Serotonin 1a (5-HT1a) Receptor, Mouse 238 0.39 Binding ≤ 1μM
5HT2A_BOVIN Q75Z89 Serotonin 2a (5-HT2a) Receptor, Bovin 610 0.36 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 3.9 0.49 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 100 0.41 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 110 0.41 Binding ≤ 10μM
NMDZ1_HUMAN Q05586 Glutamate (NMDA) Receptor Subunit Zeta 1, Human 13 0.46 Binding ≤ 10μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 13 0.46 Binding ≤ 10μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 13 0.46 Binding ≤ 10μM
NMD3A_RAT Q9R1M7 Glutamate [NMDA] Receptor Subunit 3A, Rat 13 0.46 Binding ≤ 10μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 13 0.46 Binding ≤ 10μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 13 0.46 Binding ≤ 10μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 13 0.46 Binding ≤ 10μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 13 0.46 Binding ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 13 0.46 Binding ≤ 10μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 13 0.46 Binding ≤ 10μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 13 0.46 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 100 0.41 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 1000 0.35 Binding ≤ 10μM
5HT1A_MOUSE Q64264 Serotonin 1a (5-HT1a) Receptor, Mouse 238 0.39 Binding ≤ 10μM
5HT2A_BOVIN Q75Z89 Serotonin 2a (5-HT2a) Receptor, Bovin 610 0.36 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 3.9 0.49 Binding ≤ 10μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 110 0.41 Functional ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 110 0.41 Functional ≤ 10μM
Z104297 Z104297 Glutamate NMDA Receptor; GRIN1/GRIN2B 177.4 0.39 Functional ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 110 0.41 Functional ≤ 10μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 263 0.38 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2511.88643 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
CREB phosphorylation through the activation of CaMKII
EPHB-mediated forward signaling
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (z) signalling events
Histamine receptors
Ras activation uopn Ca2+ infux through NMDA receptor
Serotonin receptors
Unblocking of NMDA receptor, glutamate binding and activation
Voltage gated Potassium channels

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