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34994633
34994633
34994634
34994634

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Popular Name: N,N'-bis[(3-nitrophenyl)methyl]butane-1,4-diamine N,N'-bis[(3-nitrophenyl)methyl]b…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 9000 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 9000 0.27 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) 3.09 11.2 -139.77 4 8 2 125 360.414 11 ↓
Hi High (pH 8-9.5) 3.09 9.79 -63.82 3 8 1 120 359.406 11 ↓

Analogs

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Popular Name: N,N'-bis[(2-nitrophenyl)methyl]butane-1,4-diamine N,N'-bis[(2-nitrophenyl)methyl]b…

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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) 3.04 11.03 -111.65 4 8 2 125 360.414 11 ↓
Hi High (pH 8-9.5) 3.04 8.39 -15.23 2 8 0 116 358.398 11 ↓
Mid Mid (pH 6-8) 3.04 9.63 -47.62 3 8 1 120 359.406 11 ↓

Parameters Provided:

ring.id = 11743
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 11743 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=11743&filter.purchasability=annotated

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