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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

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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:

target.name = XIAP-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'XIAP-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=XIAP-1-E&target.type=B10&filter.purchasability=purchasable

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