UCSF

ZINC28568796

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2009 44 No

Popular Name: N-[4-[[(1R)-5-amino-1-(phenylsulfanylmethyl)pentyl]amino]-3-nitro-phenyl]sulfonyl-4-(4,4-dimethyl-1- N-[4-[[(1R)-5-amino-1-(phenylsul…

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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) 6.08 10.62 -87.9 4 10 0 158 639.844 14 ↓
Lo Low (pH 4.5-6) 6.08 10.87 -101.2 6 10 2 157 641.86 14 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B2CL1-1-E Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic Eukaryotes 256 0.21 Binding ≤ 10μM
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 231 0.21 Binding ≤ 10μM
B2CL1-1-E Apoptosis Regulator Bcl-X (cluster #1 Of 1), Eukaryotic Eukaryotes 4130 0.17 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 231 0.21 Binding ≤ 1μM
B2CL1_HUMAN Q07817 Apoptosis Regulator Bcl-X, Human 1 0.29 Binding ≤ 1μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 231 0.21 Binding ≤ 10μM
B2CL1_HUMAN Q07817 Apoptosis Regulator Bcl-X, Human 1 0.29 Binding ≤ 10μM
B2CL1_HUMAN Q07817 Apoptosis Regulator Bcl-X, Human 4130 0.17 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of BAD and translocation to mitochondria
BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members
The NLRP1 inflammasome

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