UCSF

ZINC28570521

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Substance Information

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

Popular Name: N-[4-[[(1S)-3-dimethylamino-1-(phenylsulfanylmethyl)propyl]amino]-3-nitro-phenyl]sulfonyl-4-(4,4-dim N-[4-[[(1S)-3-dimethylamino-1-(p…

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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) 6.53 12.86 -89.22 2 10 0 135 639.844 13 ↓
Lo Low (pH 4.5-6) 6.53 13.1 -111.1 4 10 2 133 641.86 13 ↓

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 3850 0.17 Binding ≤ 10μM
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1260 0.19 Binding ≤ 10μM
B2CL1-1-E Apoptosis Regulator Bcl-X (cluster #1 Of 1), Eukaryotic Eukaryotes 9500 0.16 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B2CL1_HUMAN Q07817 Apoptosis Regulator Bcl-X, Human 252 0.21 Binding ≤ 1μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 1260 0.19 Binding ≤ 10μM
B2CL1_HUMAN Q07817 Apoptosis Regulator Bcl-X, Human 252 0.21 Binding ≤ 10μM
B2CL1_HUMAN Q07817 Apoptosis Regulator Bcl-X, Human 9500 0.16 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% )