UCSF

ZINC29052268

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 24 Yes

Popular Name: 2-(2-((3,5-Dimethyl-1H-pyrrol-2-yl)methylene)-3-methoxy-2H-pyrrol-5-yl)-1H-indole methanesulfonate 2-(2-((3,5-Dimethyl-1H-pyrrol-2-…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 803712-79-0 , [803712-79-0]

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) 4.08 8.89 -10.59 2 4 0 54 317.392 3 ↓
Lo Low (pH 4.5-6) 4.08 9.24 -28.77 3 4 1 55 318.4 3 ↓

Vendor Notes

Note Type Comments Provided By
Target Bcl-2 Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B2CL2-1-E Apoptosis Regulator Bcl-W (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
B2L10-1-E Bcl-2-like Protein 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
B2LA1-1-E Bcl-2-related Protein A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
BAD-1-E Bcl2-antagonist Of Cell Death (BAD) (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
MCL1-1-E Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B2CL2_HUMAN Q92843 Apoptosis Regulator Bcl-W, Human 1000 0.35 Binding ≤ 1μM
B2L10_HUMAN Q9HD36 Bcl-2-like Protein 10, Human 1000 0.35 Binding ≤ 1μM
B2LA1_HUMAN Q16548 Bcl-2-related Protein A1, Human 1000 0.35 Binding ≤ 1μM
BAD_HUMAN Q92934 Bcl2-antagonist Of Cell Death (BAD), Human 1000 0.35 Binding ≤ 1μM
MCL1_HUMAN Q07820 Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human 1000 0.35 Binding ≤ 1μM
B2CL2_HUMAN Q92843 Apoptosis Regulator Bcl-W, Human 1000 0.35 Binding ≤ 10μM
B2L10_HUMAN Q9HD36 Bcl-2-like Protein 10, Human 1000 0.35 Binding ≤ 10μM
B2LA1_HUMAN Q16548 Bcl-2-related Protein A1, Human 1000 0.35 Binding ≤ 10μM
BAD_HUMAN Q92934 Bcl2-antagonist Of Cell Death (BAD), Human 1000 0.35 Binding ≤ 10μM
MCL1_HUMAN Q07820 Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human 1000 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of BAD and translocation to mitochondria
AKT phosphorylates targets in the cytosol
BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members
Constitutive PI3K/AKT Signaling in Cancer
NRAGE signals death through JNK

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