UCSF

ZINC49070819

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 25 Yes

Popular Name: Bag-1 Bag-1

Find On: PubMed — Wikipedia — Google

CAS Number: 1021937-07-4

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) 5.12 12.17 -37.44 2 3 1 43 334.487 7 ↓
Hi High (pH 8-9.5) 5.12 11.72 -9.81 1 3 0 42 333.479 7 ↓
Hi High (pH 8-9.5) 5.12 12.38 -9.54 1 3 0 42 333.479 7 ↓
Lo Low (pH 4.5-6) 5.12 12.48 -73.92 3 3 2 44 335.495 7 ↓
Lo Low (pH 4.5-6) 5.12 12.5 -73.99 3 3 2 44 335.495 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BRS3-1-E Bombesin Receptor Subtype-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
GRPR-1-E Gastrin Releasing Peptide Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6400 0.29 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 1200 0.33 Binding ≤ 10μM
NMBR-1-E Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.29 Binding ≤ 10μM
NR1I2-1-E Pregnane X Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3500 0.31 Binding ≤ 10μM
BRS3-1-E Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 99 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BRS3_HUMAN P32247 Bombesin Like Receptor 3, Human 18 0.43 Binding ≤ 1μM
BRS3_MOUSE O54798 Bombesin Receptor Subtype-3, Mouse 6.9 0.46 Binding ≤ 1μM
BRS3_RAT Q8K418 Bombesin Receptor Subtype-3, Rat 2.4 0.48 Binding ≤ 1μM
BRS3_HUMAN P32247 Bombesin Like Receptor 3, Human 18 0.43 Binding ≤ 10μM
BRS3_RAT Q8K418 Bombesin Receptor Subtype-3, Rat 2.4 0.48 Binding ≤ 10μM
BRS3_MOUSE O54798 Bombesin Receptor Subtype-3, Mouse 6.9 0.46 Binding ≤ 10μM
GRPR_HUMAN P30550 Gastrin Releasing Peptide Receptor, Human 6400 0.29 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1200 0.33 Binding ≤ 10μM
NMBR_HUMAN P28336 Neuromedin B Receptor, Human 7000 0.29 Binding ≤ 10μM
NR1I2_HUMAN O75469 Pregnane X Receptor, Human 3500 0.31 Binding ≤ 10μM
BRS3_HUMAN P32247 Bombesin Like Receptor 3, Human 47 0.41 Functional ≤ 10μM
BRS3_MOUSE O54798 Bombesin Receptor Subtype-3, Mouse 2.8 0.48 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors
Voltage gated Potassium channels

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

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