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Analogs

12502378
12502378
12502380
12502380
12502382
12502382
12502384
12502384

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Popular Name: (S)-1-((S)-3,3-Dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-N-((R)-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide 2,2,2-trifluoroacetate (S)-1-((S)-3,3-Dimethyl-2-((S)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XIAP-1-E Inhibitor Of Apoptosis Protein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.27 Binding ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 990 0.26 Functional ≤ 10μM
Z80488-2-O SK-MEL-5 (Melanoma Cells) (cluster #2 Of 3), Other Other 1300 0.26 Functional ≤ 10μM

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) 1.53 -2.79 -44.61 4 7 1 95 443.612 7 ↓

Analogs

2048978
2048978

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Popular Name: EMBELIN EMBELIN

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And 1 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XIAP-2-E Inhibitor Of Apoptosis Protein 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 4100 0.36 Binding ≤ 10μM
Z80039-2-O BGC-823 (Stomach Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 1690 0.38 Functional ≤ 10μM
Z80390-8-O PC-3 (Prostate Carcinoma Cells) (cluster #8 Of 10), Other Other 3700 0.36 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 1470 0.39 Functional ≤ 10μM
Z80697-2-O Bel-7402 (Hepatoma Cells) (cluster #2 Of 3), Other Other 1660 0.39 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 1790 0.38 Functional ≤ 10μM
Z81170-2-O LNCaP (Prostate Carcinoma) (cluster #2 Of 5), Other Other 5700 0.35 Functional ≤ 10μM

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) 4.62 8.42 -38.73 1 4 -1 77 293.383 10 ↓
Hi High (pH 8-9.5) 4.62 11.56 -99.76 0 4 -2 80 292.375 10 ↓
Hi High (pH 8-9.5) 4.62 8.33 -41.37 1 4 -1 77 293.383 10 ↓

Analogs

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Popular Name: N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a N-[(3aR,6S,6aS)-1-[(2S)-3,3-dime…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BIRC2-1-E Baculoviral IAP Repeat-containing Protein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.30 Binding ≤ 10μM
XIAP-1-E Inhibitor Of Apoptosis Protein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 140 0.27 Binding ≤ 10μM
Z81252-6-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other Other 980 0.24 Functional ≤ 10μM

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) 3.43 9.6 -49.08 4 7 1 95 479.645 7 ↓
Hi High (pH 8-9.5) 3.43 8.29 -16.51 3 7 0 91 478.637 7 ↓

Parameters Provided:

annotation.name = XIAP_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'XIAP\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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