UCSF

ZINC01567835

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 22 Yes

Popular Name: Carazolol Carazolol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 57775-29-8 , [57775-29-8]

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) 3.29 -3.65 -44.34 4 4 1 61 299.394 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.10e-02 g/l DrugBank-experimental
PUBCHEM_PATENT_ID EP0077529A2; EP0079083A1; EP0079083B1; EP0114048A2; EP0193227A1; EP0330052A2; EP0330052B1; EP0365662A1; EP0365662B1; EP0384266A2; EP0384266B1; EP0384267A2; EP0384267B1; EP0387762A2; EP0429732A1; EP0429732B1; EP0464573A1; EP0464573B1; EP0475160B1; EP052547 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADRB3-2-E Beta-3 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_BOVIN Q9TT96 Beta-1 Adrenergic Receptor, Bovin 0.1 0.64 Binding ≤ 1μM
ADRB2_BOVIN Q28044 Beta-2 Adrenergic Receptor, Bovin 0.1 0.64 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 0.114 0.63 Binding ≤ 1μM
ADRB3_BOVIN P46626 Beta-3 Adrenergic Receptor, Bovin 0.1 0.64 Binding ≤ 1μM
ADRB1_BOVIN Q9TT96 Beta-1 Adrenergic Receptor, Bovin 0.1 0.64 Binding ≤ 10μM
ADRB2_BOVIN Q28044 Beta-2 Adrenergic Receptor, Bovin 0.1 0.64 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 0.114 0.63 Binding ≤ 10μM
ADRB3_BOVIN P46626 Beta-3 Adrenergic Receptor, Bovin 0.1 0.64 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (s) signalling events

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