UCSF

ZINC29396939

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 13th, 2009 38 Yes

Popular Name: EMD66684 EMD66684

Find On: PubMed — Wikipedia — Google

CAS Number: 187683-79-0

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) 4.16 13.26 -58.4 0 10 -1 113 509.594 9 ↓
Lo Low (pH 4.5-6) 4.16 13.43 -43.11 2 10 1 116 511.61 9 ↓
Lo Low (pH 4.5-6) 4.16 13.53 -42.49 2 10 1 116 511.61 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AGTR1-1-E Type-1 Angiotensin II Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
AGTR2-1-E Angiotensin II Type 2 (AT-2) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
AGTRA-1-E Angiotensin II Type 1a (AT-1a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.33 Binding ≤ 10μM
AGTRB-1-E Angiotensin II Type 1b (AT-1b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.33 Binding ≤ 10μM
AGTRB-1-E Angiotensin II Type 1b (AT-1b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.33 Binding ≤ 10μM
AGTR1-1-E Angiotensin II Type 1a (AT-1a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AGTR1_HUMAN P30556 Angiotensin II Type 1 Receptor, Human 0.2 0.36 Binding ≤ 1μM
AGTRA_RAT P25095 Angiotensin II Type 1a (AT-1a) Receptor, Rat 0.7 0.34 Binding ≤ 1μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 0.7 0.34 Binding ≤ 1μM
AGTR2_HUMAN P50052 Angiotensin II Type 2 (AT-2) Receptor, Human 0.2 0.36 Binding ≤ 1μM
AGTR1_HUMAN P30556 Angiotensin II Type 1 Receptor, Human 0.2 0.36 Binding ≤ 10μM
AGTRA_RAT P25095 Angiotensin II Type 1a (AT-1a) Receptor, Rat 0.7 0.34 Binding ≤ 10μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 0.7 0.34 Binding ≤ 10μM
AGTR2_HUMAN P50052 Angiotensin II Type 2 (AT-2) Receptor, Human 0.2 0.36 Binding ≤ 10μM
AGTR1_RABIT P34976 Angiotensin II Type 1a (AT-1a) Receptor, Rabit 0.2 0.36 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
Peptide ligand-binding receptors

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

No pre-computed analogs available. Try a structural similarity search.