UCSF

ZINC00968311

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 18 Yes

Popular Name: PHENCYCLIDINE HYDROCHLORIDE PHENCYCLIDINE HYDROCHLORIDE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 101887-87-0 , 77-10-1 , 956-90-1 , [956-90-1]

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) 4.82 10.57 -26.82 1 1 1 4 244.402 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.25e-03 g/l DrugBank-experimental
UniProt Database Links ACPS_BACSU; ARAR_ASPNC; ARAR_EMENI; CUC1B_TENMO; CUG1A_TENMO; CUH1C_TENMO; CUPP_BOMMO; DACT1_HUMAN; DACT1_MOUSE; DAPLE_XENLA; DVL2_XENLA; DVL2_XENTR; ENTD_ECO57; ENTD_ECOLI; ENTD_SALAS; ENTD_SALTI; ENTD_SALTY; ENTD_SHIFL; FCY21_YEAST; FCY22_YEAST; FCY2_EM ChEBI
PUBCHEM_PATENT_ID US5326708; US5532131 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2AIR5-2-E Glutamate [NMDA] Receptor Subunit 3A (cluster #2 Of 2), Eukaryotic Eukaryotes 35 0.58 Binding ≤ 10μM
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 9100 0.39 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 9100 0.39 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 9100 0.39 Binding ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 9100 0.39 Binding ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 9100 0.39 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 525 0.49 Binding ≤ 10μM
NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 23 0.59 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 35 0.58 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 23 0.59 Binding ≤ 10μM
NMDE2-5-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 23 0.59 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 23 0.59 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 35 0.58 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 23 0.59 Binding ≤ 10μM
PCP-1-E Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic Eukaryotes 91 0.55 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 530 0.49 Binding ≤ 10μM
CP2B6-2-E Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.39 ADME/T ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 10 0.62 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 1), Other Other 270 0.51 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 270 0.51 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 200 0.52 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 200 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHLE_MOUSE Q03311 Butyrylcholinesterase, Mouse 520 0.49 Binding ≤ 1μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 53 0.57 Binding ≤ 1μM
NMDZ1_MOUSE P35438 Glutamate (NMDA) Receptor Subunit Zeta 1, Mouse 35 0.58 Binding ≤ 1μM
NMDZ1_HUMAN Q05586 Glutamate (NMDA) Receptor Subunit Zeta 1, Human 15.3 0.61 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 180 0.52 Binding ≤ 1μM
A2AIR5_MOUSE A2AIR5 Glutamate [NMDA] Receptor Subunit 3A, Mouse 35 0.58 Binding ≤ 1μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 15.3 0.61 Binding ≤ 1μM
NMD3B_MOUSE Q91ZU9 Glutamate [NMDA] Receptor Subunit 3B, Mouse 35 0.58 Binding ≤ 1μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 15.3 0.61 Binding ≤ 1μM
NMDE1_MOUSE P35436 Glutamate [NMDA] Receptor Subunit Epsilon 1, Mouse 35 0.58 Binding ≤ 1μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 15.3 0.61 Binding ≤ 1μM
NMDE2_MOUSE Q01097 Glutamate [NMDA] Receptor Subunit Epsilon 2, Mouse 35 0.58 Binding ≤ 1μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 15.3 0.61 Binding ≤ 1μM
NMDE3_MOUSE Q01098 Glutamate [NMDA] Receptor Subunit Epsilon 3, Mouse 35 0.58 Binding ≤ 1μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 60 0.56 Binding ≤ 1μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 15.3 0.61 Binding ≤ 1μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 15.3 0.61 Binding ≤ 1μM
NMDE4_MOUSE Q03391 Glutamate [NMDA] Receptor Subunit Epsilon 4, Mouse 35 0.58 Binding ≤ 1μM
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 91 0.55 Binding ≤ 1μM
Z50594 Z50594 Mus Musculus 270 0.51 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 80 0.55 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 530 0.49 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 1000 0.47 Binding ≤ 1μM
CHLE_MOUSE Q03311 Butyrylcholinesterase, Mouse 520 0.49 Binding ≤ 10μM
NMDZ1_MOUSE P35438 Glutamate (NMDA) Receptor Subunit Zeta 1, Mouse 35 0.58 Binding ≤ 10μM
NMDZ1_HUMAN Q05586 Glutamate (NMDA) Receptor Subunit Zeta 1, Human 15.3 0.61 Binding ≤ 10μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 53 0.57 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 180 0.52 Binding ≤ 10μM
A2AIR5_MOUSE A2AIR5 Glutamate [NMDA] Receptor Subunit 3A, Mouse 35 0.58 Binding ≤ 10μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 15.3 0.61 Binding ≤ 10μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 15.3 0.61 Binding ≤ 10μM
NMD3B_MOUSE Q91ZU9 Glutamate [NMDA] Receptor Subunit 3B, Mouse 35 0.58 Binding ≤ 10μM
NMDE1_MOUSE P35436 Glutamate [NMDA] Receptor Subunit Epsilon 1, Mouse 35 0.58 Binding ≤ 10μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 15.3 0.61 Binding ≤ 10μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 15.3 0.61 Binding ≤ 10μM
NMDE2_MOUSE Q01097 Glutamate [NMDA] Receptor Subunit Epsilon 2, Mouse 35 0.58 Binding ≤ 10μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 15.3 0.61 Binding ≤ 10μM
NMDE3_MOUSE Q01098 Glutamate [NMDA] Receptor Subunit Epsilon 3, Mouse 35 0.58 Binding ≤ 10μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 60 0.56 Binding ≤ 10μM
NMDE4_MOUSE Q03391 Glutamate [NMDA] Receptor Subunit Epsilon 4, Mouse 35 0.58 Binding ≤ 10μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 15.3 0.61 Binding ≤ 10μM
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 91 0.55 Binding ≤ 10μM
Z50594 Z50594 Mus Musculus 270 0.51 Binding ≤ 10μM
ACM1_MOUSE P12657 Muscarinic Acetylcholine Receptor M1, Mouse 9100 0.39 Binding ≤ 10μM
ACM2_MOUSE Q9ERZ4 Muscarinic Acetylcholine Receptor M2, Mouse 9100 0.39 Binding ≤ 10μM
ACM3_MOUSE Q9ERZ3 Muscarinic Acetylcholine Receptor M3, Mouse 9100 0.39 Binding ≤ 10μM
ACM4_MOUSE P32211 Muscarinic Acetylcholine Receptor M4, Mouse 9100 0.39 Binding ≤ 10μM
ACM5_MOUSE Q920H4 Muscarinic Acetylcholine Receptor M5, Mouse 9100 0.39 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 80 0.55 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 530 0.49 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 1000 0.47 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 200 0.52 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 200 0.52 Functional ≤ 10μM
CP2B6_HUMAN P20813 Cytochrome P450 2B6, Human 10000 0.39 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine regulates insulin secretion
CREB phosphorylation through the activation of CaMKII
CYP2E1 reactions
EPHB-mediated forward signaling
Fatty acids
G alpha (i) signalling events
G alpha (q) signalling events
Intrinsic Pathway
Muscarinic acetylcholine receptors
Ras activation uopn Ca2+ infux through NMDA receptor
Synthesis, secretion, and deacylation of Ghrelin
Unblocking of NMDA receptor, glutamate binding and activation
Xenobiotics

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