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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36156737
36156737

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[cyclohexyl-[(2S)-2-hydroxybutyl]amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimid 2-[[cyclohexyl-[(2S)-2-hydroxybu…

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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) 3.97 9.04 -49.88 3 5 1 70 390.573 6 ↓
Hi High (pH 8-9.5) 4.43 6.62 -49.02 2 5 0 74 389.565 6 ↓
Hi High (pH 8-9.5) 3.97 6.97 -11.8 2 5 0 69 389.565 6 ↓

Analogs

36156734
36156734

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[cyclohexyl-[(2R)-2-hydroxybutyl]amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimid 2-[[cyclohexyl-[(2R)-2-hydroxybu…

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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) 3.97 8.72 -50.48 3 5 1 70 390.573 6 ↓
Hi High (pH 8-9.5) 4.43 6.25 -48.65 2 5 0 74 389.565 6 ↓
Hi High (pH 8-9.5) 3.97 6.89 -10.06 2 5 0 69 389.565 6 ↓

Analogs

36156741
36156741

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-3-[cyclohexyl-[(4-oxo-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-2-yl)methyl]amino]- [(2R)-3-[cyclohexyl-[(4-oxo-5,6,…

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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) 4.08 10.9 -55.35 3 7 1 97 462.636 10 ↓
Hi High (pH 8-9.5) 4.54 8.49 -53.39 2 7 0 100 461.628 10 ↓
Hi High (pH 8-9.5) 4.08 8.87 -15.6 2 7 0 96 461.628 10 ↓

Analogs

36156739
36156739

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3-[cyclohexyl-[(4-oxo-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-2-yl)methyl]amino]- [(2S)-3-[cyclohexyl-[(4-oxo-5,6,…

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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) 4.08 10.6 -55.93 3 7 1 97 462.636 10 ↓
Hi High (pH 8-9.5) 4.54 8.14 -53.13 2 7 0 100 461.628 10 ↓
Hi High (pH 8-9.5) 4.08 8.69 -15.9 2 7 0 96 461.628 10 ↓

Analogs

36156746
36156746
36157044
36157044
36157047
36157047
36157057
36157057
36157060
36157060

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[cyclohexyl-[(2R)-3-ethoxy-2-hydroxy-propyl]amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2, 2-[[cyclohexyl-[(2R)-3-ethoxy-2-…

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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) 3.45 8.45 -52.9 3 6 1 80 420.599 8 ↓
Hi High (pH 8-9.5) 3.91 6.03 -51.48 2 6 0 83 419.591 8 ↓
Hi High (pH 8-9.5) 3.45 6.42 -14.46 2 6 0 78 419.591 8 ↓

Analogs

36157044
36157044
36157047
36157047
36157057
36157057
36157060
36157060
36156743
36156743

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[cyclohexyl-[(2S)-3-ethoxy-2-hydroxy-propyl]amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2, 2-[[cyclohexyl-[(2S)-3-ethoxy-2-…

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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) 3.45 8.14 -53.62 3 6 1 80 420.599 8 ↓
Hi High (pH 8-9.5) 3.91 5.7 -51.06 2 6 0 83 419.591 8 ↓
Hi High (pH 8-9.5) 3.45 6.25 -14.75 2 6 0 78 419.591 8 ↓

Analogs

36157047
36157047
36156743
36156743
36156746
36156746

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(2R)-3-allyloxy-2-hydroxy-propyl]-cyclohexyl-amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno 2-[[[(2R)-3-allyloxy-2-hydroxy-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) 3.72 9.02 -53.55 3 6 1 80 432.61 9 ↓
Hi High (pH 8-9.5) 4.18 6.6 -52.07 2 6 0 83 431.602 9 ↓
Hi High (pH 8-9.5) 3.72 7.01 -14.78 2 6 0 78 431.602 9 ↓

Analogs

36156743
36156743
36156746
36156746
36157044
36157044

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(2S)-3-allyloxy-2-hydroxy-propyl]-cyclohexyl-amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno 2-[[[(2S)-3-allyloxy-2-hydroxy-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) 3.72 8.71 -54.3 3 6 1 80 432.61 9 ↓
Hi High (pH 8-9.5) 4.18 6.26 -51.72 2 6 0 83 431.602 9 ↓
Hi High (pH 8-9.5) 3.72 6.82 -15.08 2 6 0 78 431.602 9 ↓

Analogs

36157053
36157053

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[cyclohexyl-[(2R)-2-hydroxy-3-prop-2-ynoxy-propyl]amino]methyl]-5,6,7,8-tetrahydro-3H-benzothioph 2-[[cyclohexyl-[(2R)-2-hydroxy-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) 3.23 8.99 -56.52 3 6 1 80 430.594 8 ↓
Hi High (pH 8-9.5) 3.69 6.57 -54.86 2 6 0 83 429.586 8 ↓
Hi High (pH 8-9.5) 3.23 6.97 -17.1 2 6 0 78 429.586 8 ↓

Analogs

36157050
36157050

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[cyclohexyl-[(2S)-2-hydroxy-3-prop-2-ynoxy-propyl]amino]methyl]-5,6,7,8-tetrahydro-3H-benzothioph 2-[[cyclohexyl-[(2S)-2-hydroxy-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) 3.23 8.68 -57.25 3 6 1 80 430.594 8 ↓
Hi High (pH 8-9.5) 3.69 6.23 -54.44 2 6 0 83 429.586 8 ↓
Hi High (pH 8-9.5) 3.23 6.79 -17.34 2 6 0 78 429.586 8 ↓

Analogs

36157060
36157060
36156743
36156743
36156746
36156746

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[cyclohexyl-[(2R)-2-hydroxy-3-methoxy-propyl]amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2 2-[[cyclohexyl-[(2R)-2-hydroxy-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) 3.07 7.48 -52.81 3 6 1 80 406.572 7 ↓
Hi High (pH 8-9.5) 3.53 5.06 -51.5 2 6 0 83 405.564 7 ↓
Hi High (pH 8-9.5) 3.07 5.47 -14.56 2 6 0 78 405.564 7 ↓

Analogs

36156743
36156743
36156746
36156746
36157057
36157057

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[cyclohexyl-[(2S)-2-hydroxy-3-methoxy-propyl]amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2 2-[[cyclohexyl-[(2S)-2-hydroxy-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) 3.07 7.17 -53.51 3 6 1 80 406.572 7 ↓
Hi High (pH 8-9.5) 3.53 4.72 -51.19 2 6 0 83 405.564 7 ↓
Hi High (pH 8-9.5) 3.07 5.28 -14.84 2 6 0 78 405.564 7 ↓

Analogs

36161377
36161377
36161382
36161382
36161385
36161385

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[[cyclohexyl-[(2S)-2-hydroxy-3-isopropoxy-propyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H (7R)-2-[[cyclohexyl-[(2S)-2-hydr…

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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) 4.29 9.79 -52.71 3 6 1 80 448.653 8 ↓
Hi High (pH 8-9.5) 4.75 7.53 -49.14 2 6 0 83 447.645 8 ↓
Hi High (pH 8-9.5) 4.29 7.74 -13.82 2 6 0 78 447.645 8 ↓

Analogs

36161382
36161382
36161385
36161385
36161372
36161372

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-[[cyclohexyl-[(2S)-2-hydroxy-3-isopropoxy-propyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H (7S)-2-[[cyclohexyl-[(2S)-2-hydr…

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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) 4.29 9.43 -52.67 3 6 1 80 448.653 8 ↓
Hi High (pH 8-9.5) 4.75 6.72 -47.59 2 6 0 83 447.645 8 ↓
Hi High (pH 8-9.5) 4.29 7.61 -11.3 2 6 0 78 447.645 8 ↓

Analogs

36161385
36161385
36161372
36161372
36161377
36161377

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[[[(2S)-3-tert-butoxy-2-hydroxy-propyl]-cyclohexyl-amino]methyl]-7-methyl-5,6,7,8-tetrahydro- (7R)-2-[[[(2S)-3-tert-butoxy-2-h…

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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) 4.73 10.18 -52.73 3 6 1 80 462.68 8 ↓
Hi High (pH 8-9.5) 5.19 7.93 -48.9 2 6 0 83 461.672 8 ↓
Hi High (pH 8-9.5) 4.73 8.12 -13.58 2 6 0 78 461.672 8 ↓

Analogs

36161372
36161372
36161377
36161377
36161382
36161382

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-[[[(2S)-3-tert-butoxy-2-hydroxy-propyl]-cyclohexyl-amino]methyl]-7-methyl-5,6,7,8-tetrahydro- (7S)-2-[[[(2S)-3-tert-butoxy-2-h…

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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) 4.73 9.82 -52.57 3 6 1 80 462.68 8 ↓
Hi High (pH 8-9.5) 5.19 7.11 -47.4 2 6 0 83 461.672 8 ↓
Hi High (pH 8-9.5) 4.73 7.99 -11.21 2 6 0 78 461.672 8 ↓

Analogs

36161521
36161521

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[[[(2S)-3-allyloxy-2-hydroxy-propyl]-cyclohexyl-amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H- (7R)-2-[[[(2S)-3-allyloxy-2-hydr…

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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) 4.19 9.61 -53.52 3 6 1 80 446.637 9 ↓
Hi High (pH 8-9.5) 4.65 7.37 -49.86 2 6 0 83 445.629 9 ↓
Hi High (pH 8-9.5) 4.19 7.56 -14.26 2 6 0 78 445.629 9 ↓

Analogs

36161518
36161518

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-[[[(2S)-3-allyloxy-2-hydroxy-propyl]-cyclohexyl-amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H- (7S)-2-[[[(2S)-3-allyloxy-2-hydr…

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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) 4.19 9.26 -53.29 3 6 1 80 446.637 9 ↓
Hi High (pH 8-9.5) 4.65 6.54 -48.28 2 6 0 83 445.629 9 ↓
Hi High (pH 8-9.5) 4.19 7.43 -11.78 2 6 0 78 445.629 9 ↓

Parameters Provided:

ring.id = 76109
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 = 76109 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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