UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1844865
1844865

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Popular Name: RS-37326 RS-37326

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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) 2.26 0.86 -47.56 0 5 -1 71 284.291 4 ↓

Analogs

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Popular Name: CGS-7525A CGS-7525A

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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) 2.52 -0.2 -40.49 1 3 1 12 254.357 0 ↓

Analogs

3649831
3649831

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Popular Name: olol olol

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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) 3.30 -2.1 -44.09 4 6 1 88 349.451 9 ↓

Analogs

2010690
2010690

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Popular Name: Ciclindole Ciclindole

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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) 2.83 0.67 -38.94 2 2 1 20 215.32 1 ↓

Analogs

2007119
2007119

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Popular Name: USAN) USAN)

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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) 2.09 2.16 -42.56 2 2 1 20 251.3 1 ↓

Analogs

1842823
1842823

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Popular Name: TR-3369 TR-3369

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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) 0.12 3.12 -48.78 4 5 1 79 249.29 5 ↓

Analogs

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Popular Name: methoxy-methyl-BLAH methoxy-methyl-BLAH

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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) -1.97 6.73 -31.32 1 4 1 29 256.329 1 ↓

Analogs

896747
896747
22002214
22002214
22002218
22002218

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Popular Name: 3-ethyl-2-methyl-5-(morpholinomethyl)-1,5,6,7-tetrahydroindol-4-one 3-ethyl-2-methyl-5-(morpholinome…

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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) 2.16 -0.02 -35.85 2 4 1 46 277.388 3 ↓

Analogs

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Popular Name: metacin metacin

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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) 2.07 1.56 -57.06 0 6 -1 84 323.328 4 ↓

Analogs

2008674
2008674

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Popular Name: USAN) USAN)

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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) 4.01 1.88 -52.7 0 5 -1 71 348.378 3 ↓

Analogs

5544
5544
1851370
1851370
1851372
1851372
26280373
26280373
26280378
26280378

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Popular Name: ac ac

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 23 0.41 Functional ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 23 0.41 Functional ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 23 0.41 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) 4.37 0.45 -51.04 1 4 -1 65 348.422 5 ↓

Analogs

188861
188861
188864
188864
213041
213041
213046
213046
281724
281724

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Popular Name: 8-Methyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole hydrochloride 8-Methyl-2,3,3a,4,5,6-hexahydro-…

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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) 3.25 7.9 -47.49 2 2 1 22 227.331 0 ↓
Hi High (pH 8-9.5) 3.25 6.64 -6.53 1 2 0 17 226.323 0 ↓

Analogs

2008408
2008408

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Popular Name: AY-23289 AY-23289

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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) 3.33 -0.31 -53.21 1 4 -1 65 272.324 4 ↓

Analogs

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Popular Name: Tienocarbine (INN) Tienocarbine (INN)

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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) 3.47 -0.57 -43.63 2 2 1 20 257.382 0 ↓

Analogs

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Popular Name: Bay-p-4495 Bay-p-4495

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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) 3.94 0.32 -45.92 2 2 1 20 289.399 1 ↓

Analogs

2040942
2040942

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Popular Name: 5-(Bis(2-chloroethyl)amino)-DL-tryptophan; BRN 3997356; LS-158123; MP 955; NSC 62403; Tryptophan mustard; Tryptophan, 5-(bis(2-chloroethyl)amino)-, DL- 5-(Bis(2-chloroethyl)amino)-DL-t…

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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) 0.21 -2.89 -37.96 4 5 0 86 344.242 8 ↓

Analogs

838
838
2019966
2019966
4097922
4097922
4214628
4214628
4214631
4214631

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Popular Name: ethylBLAHol ethylBLAHol

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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) 3.25 -2.31 -36.82 2 3 1 29 297.422 1 ↓

Analogs

2019966
2019966
4097922
4097922
4214628
4214628
4214631
4214631
5651350
5651350

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Popular Name: BLAHol BLAHol

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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) 2.67 -2.71 -40.91 2 3 1 29 269.368 0 ↓

Analogs

4214637
4214637

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Popular Name: (ethylBLAHyl)methanol (ethylBLAHyl)methanol

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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) 3.07 -1.39 -37.63 3 3 1 40 285.411 2 ↓

Analogs

3881708
3881708
3947438
3947438
3947439
3947439
3947440
3947440
5223909
5223909

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Popular Name: hydroxyBLAHcarboxylic hydroxyBLAHcarboxylic

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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) 2.60 7.55 -68.7 3 5 0 81 340.423 1 ↓

Analogs

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Popular Name: 5-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]-2-hydroxy-benzoic 5-[2-(4-bromophenyl)-6,6-dimethy…

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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) 5.96 0.4 -54.81 1 5 -1 82 453.312 3 ↓
Lo Low (pH 4.5-6) 4.08 0.53 -54.81 2 5 0 81 454.32 2 ↓

Analogs

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Popular Name: 6-benzyl-3,3-dimethyl-4,7-dihydro-2H-benzo[c]$b-carbolin-1-one 6-benzyl-3,3-dimethyl-4,7-dihydr…

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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) 5.95 0.28 -10.56 1 3 0 45 354.453 2 ↓

Analogs

33728563
33728563
34865192
34865192
41706681
41706681

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Popular Name: 2-(4-bromophenyl)-1-(2-fluorophenyl)-6,6-dimethyl-5,7-dihydroindol-4-one 2-(4-bromophenyl)-1-(2-fluorophe…

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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) 6.16 3.08 -11.72 0 2 0 22 412.302 2 ↓

Analogs

33728563
33728563
34865192
34865192

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Popular Name: 2-(4-bromophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indol-4-one 2-(4-bromophenyl)-1-(4-fluorophe…

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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) 6.00 2.99 -8.73 0 2 0 22 412.302 2 ↓

Analogs

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Popular Name: N-(9-besyl-5-keto-7,7-dimethyl-6,8-dihydrocarbazol-3-yl)benzenesulfonamide N-(9-besyl-5-keto-7,7-dimethyl-6…

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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) 5.04 9.28 -17.27 1 7 0 102 508.621 5 ↓
Mid Mid (pH 6-8) 5.04 9.29 -63.83 0 7 -1 104 507.613 5 ↓

Analogs

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Popular Name: 2-amino-1-(2-methoxyphenyl)pyrrolo[2,3-b]quinoxaline-3-carboxylic-acid-ethyl-ester 2-amino-1-(2-methoxyphenyl)pyrro…

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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) 3.56 -0.43 -18.61 2 7 0 92 362.389 5 ↓

Analogs

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Popular Name: 2-(4-nitrophenyl)indolizine 2-(4-nitrophenyl)indolizine

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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) 3.71 2.67 -10.5 0 4 0 50 238.246 2 ↓

Analogs

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Popular Name: 1-imino-2-(1H-indol-3-yl)ethanethiol 1-imino-2-(1H-indol-3-yl)ethanet…

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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) 1.18 4.35 -12.11 3 2 0 42 190.271 2 ↓
Mid Mid (pH 6-8) 2.27 4.5 -7.69 3 2 0 41 190.271 2 ↓

Analogs

3878529
3878529

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Popular Name: 1-[4-[4-(2,5-dimethylpyrrol-1-yl)phenoxy]phenyl]-2,5-dimethyl-pyrrole 1-[4-[4-(2,5-dimethylpyrrol-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) 5.09 4.58 -6.17 0 3 0 19 356.469 4 ↓

Analogs

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Popular Name: [2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] [2-(1-ethyl-2,5-dimethyl-pyrrol-…

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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) 3.63 13.38 -16.53 0 6 0 66 385.851 7 ↓

Analogs

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Popular Name: [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxo-ethyl] [2-(4-acetyl-3,5-dimethyl-1H-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) 3.48 2.26 -19.5 1 7 0 93 399.834 7 ↓

Analogs

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Popular Name: dimethoxyBLAH dimethoxyBLAH

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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) 2.05 -2.24 -10.55 1 5 0 60 229.239 2 ↓

Analogs

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Popular Name: [2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] [2-[1-(2-methoxyethyl)-2,5-dimet…

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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) 3.24 2.84 -16.14 0 7 0 74 415.877 9 ↓

Analogs

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Popular Name: [2-(1H-indol-3-yl)-1-methyl-2-oxo-ethyl] [2-(1H-indol-3-yl)-1-methyl-2-ox…

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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) 4.41 12.44 -22.87 1 6 0 76 393.83 6 ↓

Analogs

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Popular Name: [2-(2-methyl-1H-indol-3-yl)-2-oxo-ethyl] [2-(2-methyl-1H-indol-3-yl)-2-ox…

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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) 4.27 1.67 -17.97 1 6 0 76 393.83 6 ↓

Analogs

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Popular Name: [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] [2-(1-allyl-2,5-dimethyl-pyrrol-…

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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) 3.90 13.95 -16.27 0 6 0 66 397.862 8 ↓

Analogs

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Popular Name: 2-(2-ethyl-1-piperidyl)-1-(5-methyl-1H-indol-3-yl)-ethanone 2-(2-ethyl-1-piperidyl)-1-(5-met…

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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) 3.84 1.63 -40.15 2 3 1 37 285.411 4 ↓

Analogs

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Popular Name: 2-(2-ethyl-1-piperidyl)-1-(5-methyl-1H-indol-3-yl)-ethanone 2-(2-ethyl-1-piperidyl)-1-(5-met…

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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) 3.84 1.14 -42.5 2 3 1 37 285.411 4 ↓

Analogs

2832498
2832498
2813526
2813526

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Popular Name: N-[(4-phenyltetrahydropyran-4-yl)methyl]-2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide N-[(4-phenyltetrahydropyran-4-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) 3.76 10.5 -17.82 1 5 0 60 444.453 7 ↓

Analogs

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Popular Name: N-[(5-methoxy-1H-indol-3-yl)methyleneamino]BLAHamine N-[(5-methoxy-1H-indol-3-yl)meth…

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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) 4.07 -2.01 -20.18 2 6 0 75 377.473 4 ↓

Analogs

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Popular Name: [2-(7-ethyl-1H-indol-3-yl)-2-oxo-ethyl] [2-(7-ethyl-1H-indol-3-yl)-2-oxo…

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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) 4.92 13.33 -22.48 1 6 0 76 407.857 7 ↓

Analogs

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Popular Name: 2-hydroxy-N-[(6-methoxy-1H-indol-3-yl)methyleneamino]benzamide 2-hydroxy-N-[(6-methoxy-1H-indol…

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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) 3.77 -1.94 -22.02 3 6 0 86 309.325 4 ↓

Analogs

2390492
2390492
2390494
2390494

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Popular Name: amino-N-(1,5-dimethylhexyl)-hexyl-BLAHcarboxamide amino-N-(1,5-dimethylhexyl)-hexy…

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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) 6.25 -1.9 -16.98 3 6 0 85 423.605 11 ↓

Analogs

2390492
2390492
2390494
2390494

Draw Identity 99% 90% 80% 70%

Popular Name: amino-N-(1,5-dimethylhexyl)-hexyl-BLAHcarboxamide amino-N-(1,5-dimethylhexyl)-hexy…

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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) 6.25 -1.9 -16.63 3 6 0 85 423.605 11 ↓

Analogs

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Popular Name: [2-(2-methyl-1H-indol-3-yl)-2-oxo-ethyl] [2-(2-methyl-1H-indol-3-yl)-2-ox…

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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) 3.51 -1.59 -17.15 3 7 0 100 407.47 8 ↓

Analogs

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Popular Name: [2-(2,5-dimethyl-1-propyl-pyrrol-3-yl)-2-oxo-ethyl] [2-(2,5-dimethyl-1-propyl-pyrrol…

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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) 4.13 14.13 -16.23 0 6 0 66 399.878 8 ↓

Analogs

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Popular Name: [1-methyl-2-(2-methyl-1H-indol-3-yl)-2-oxo-ethyl] [1-methyl-2-(2-methyl-1H-indol-3…

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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) 3.87 -1.3 -16.38 3 7 0 100 421.497 8 ↓

Analogs

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Popular Name: [1-methyl-2-(2-methyl-1H-indol-3-yl)-2-oxo-ethyl] [1-methyl-2-(2-methyl-1H-indol-3…

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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) 3.87 -1.3 -16.44 3 7 0 100 421.497 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-methyl-2-(2-methyl-1H-indol-3-yl)-2-oxo-ethyl] [1-methyl-2-(2-methyl-1H-indol-3…

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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) 4.63 13.21 -17.59 1 6 0 76 407.857 6 ↓

Analogs

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Popular Name: ethoxy-methoxy-BLAH ethoxy-methoxy-BLAH

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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) 2.42 -2.25 -10.31 1 5 0 60 243.266 3 ↓

Parameters Provided:

ring.id = 39
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 = 39 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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