UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[(2R)-1-(pyren-1-ylmethyl)-2-piperidyl]pyridine 3-[(2R)-1-(pyren-1-ylmethyl)-2-p…

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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) 5.89 14.45 -40.61 1 2 1 17 377.511 3 ↓
Lo Low (pH 4.5-6) 5.89 14.74 -113.23 2 2 2 19 378.519 3 ↓

Analogs

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Popular Name: 3-[(2S)-1-(pyren-1-ylmethyl)-2-piperidyl]pyridine 3-[(2S)-1-(pyren-1-ylmethyl)-2-p…

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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) 5.89 14.95 -41.13 1 2 1 17 377.511 3 ↓
Lo Low (pH 4.5-6) 5.89 15.24 -112.79 2 2 2 19 378.519 3 ↓

Analogs

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Popular Name: N'-(1-pyrenylmethylene)-4-(4-toluidino)butanohydrazide N'-(1-pyrenylmethylene)-4-(4-tol…

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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) 6.75 -1.47 -19.74 2 4 0 53 419.528 7 ↓

Analogs

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Popular Name: 8-Isothiocyanatopyrene-1,3,6-trisulfonic acid trisodium salt 8-Isothiocyanatopyrene-1,3,6-tri…

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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) -3.02 -1.03 -168.88 0 10 -3 184 496.501 4 ↓

Analogs

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Popular Name: Pyranine Pyranine

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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) -3.50 -19.87 -172.42 1 10 -3 191 455.423 3 ↓

Analogs

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Popular Name: N-methyl-3-[(4-oxo-4-pyren-1-yl-butanoyl)amino]benzamide N-methyl-3-[(4-oxo-4-pyren-1-yl-…

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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) 4.86 11.36 -23.56 2 5 0 75 434.495 6 ↓

Analogs

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Popular Name: (5R,5aR,8aS,9S)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-9-(pyren-1-ylamino)-5a,8,8a,9-tetrahydro-5H-isobe (5R,5aR,8aS,9S)-5-(4-hydroxy-3,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 2200 0.18 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1700 0.18 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1700 0.18 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 2200 0.18 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 0.1 0.31 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) 6.18 13.58 -22.82 2 8 0 95 599.639 5 ↓

Analogs

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Popular Name: (2E,4E,6E,8E)-3,7-dimethyl-9-pyren-1-yl-nona-2,4,6,8-tetraenoic (2E,4E,6E,8E)-3,7-dimethyl-9-pyr…

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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) 7.27 15.25 -59.75 0 2 -1 40 377.463 5 ↓
Lo Low (pH 4.5-6) 7.27 14.66 -12.34 1 2 0 37 378.471 5 ↓

Analogs

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Popular Name: (2E,4E,6E)-3-methyl-7-pyren-1-yl-octa-2,4,6-trienoic (2E,4E,6E)-3-methyl-7-pyren-1-yl…

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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) 6.27 14.04 -57.55 0 2 -1 40 351.425 4 ↓
Lo Low (pH 4.5-6) 6.27 13.46 -11.17 1 2 0 37 352.433 4 ↓

Analogs

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Popular Name: 8-[2-(2-aminoethylamino)-2-oxo-ethoxy]pyrene-1,3,6-trisulfonic 8-[2-(2-aminoethylamino)-2-oxo-e…

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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) -5.23 -4.59 -192.1 4 13 -2 238 556.552 8 ↓
Hi High (pH 8-9.5) -5.23 -4.98 -172.88 3 13 -3 236 555.544 8 ↓

Analogs

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Popular Name: 2-(pyren-2-ylmethoxymethyl)pyrene 2-(pyren-2-ylmethoxymethyl)pyrene

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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) 8.82 19.03 -15.37 0 1 0 9 446.549 4 ↓

Parameters Provided:

ring.id = 132940
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 = 132940 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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