UCSF

ZINC25973757

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2009 23 Yes

Popular Name: ISOCLOZAPINE ISOCLOZAPINE

Find On: PubMed — Wikipedia — Google

CAS Number: 1977-08-8

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) 4.14 7.56 -6.67 1 4 0 35 326.831 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.50 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 22 0.47 Binding ≤ 10μM
5HT3B-2-E Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 22 0.47 Binding ≤ 10μM
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 6 0.50 Binding ≤ 10μM
DRD1-2-E Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 758 0.37 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.42 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 758 0.37 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 758 0.37 Binding ≤ 10μM
DRD2-15-E Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic Eukaryotes 758 0.37 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 55 0.44 Binding ≤ 10μM
Z104304-2-O Adrenergic Receptor Alpha-1 (cluster #2 Of 3), Other Other 64 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 64 0.44 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 11 0.48 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 34 0.45 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 12.5892541 0.48 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 758 0.37 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 120 0.42 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 758 0.37 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 110 0.42 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 758 0.37 Binding ≤ 1μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 20.8929613 0.47 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 6 0.50 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 1.77827941 0.53 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 1.77827941 0.53 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 1.77827941 0.53 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 22 0.47 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 22 0.47 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 64 0.44 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 11 0.48 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 34 0.45 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 12.5892541 0.48 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 120 0.42 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 758 0.37 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 758 0.37 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 110 0.42 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 758 0.37 Binding ≤ 10μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 20.8929613 0.47 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 6 0.50 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 1.77827941 0.53 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 1.77827941 0.53 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 1.77827941 0.53 Binding ≤ 10μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 22 0.47 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 22 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
Muscarinic acetylcholine receptors
Serotonin receptors

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