UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

517126
517126
1574727
1574727
3873173
3873173
3873175
3873175
3881372
3881372

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Popular Name: Lycorine hydrochloride Lycorine hydrochloride

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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) 0.54 0.89 -42.24 3 5 1 63 288.323 0 ↓
Mid Mid (pH 6-8) 0.54 -1.82 -8.16 2 5 0 62 287.315 0 ↓

Analogs

33528
33528
354287
354287
1027073
1027073
1049954
1049954
1460525
1460525

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Popular Name: trimethylBLAHol trimethylBLAHol

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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) 4.53 0.89 -5.58 1 3 0 46 329.484 0 ↓

Analogs

1280591
1280591
3941591
3941591
5223924
5223924
5510156
5510156
14709642
14709642

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Popular Name: Sinomenine Sinomenine

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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) 0.85 6.37 -52.7 2 5 1 60 330.404 2 ↓
Hi High (pH 8-9.5) 0.85 4.19 -10.93 1 5 0 59 329.396 2 ↓

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

1373
1373
8866
8866
525563
525563
525565
525565
525566
525566

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Popular Name: (8S,9R,13R,14R,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16, (8S,9R,13R,14R,16S,17R)-13-methy…

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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) 2.51 -4.75 -6.17 3 3 0 60 288.387 0 ↓

Analogs

1846076
1846076
34592740
34592740
34592741
34592741
60138151
60138151
60138163
60138163

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Popular Name: dimethylBLAHol dimethylBLAHol

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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 0.2 -34.49 2 2 1 25 232.347 0 ↓

Analogs

2018949
2018949

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Popular Name: R 10.100 R 10.100

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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) 2.80 2.73 -7.47 0 4 0 44 270.332 4 ↓

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

2009618
2009618

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Popular Name: traline traline

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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) 3.34 2.4 -27.13 1 2 1 13 240.754 2 ↓

Analogs

13726117
13726117
13726124
13726124
13726127
13726127
13726139
13726139
13726142
13726142

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Popular Name: LS-132189 LS-132189

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 1190 0.49 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 1190 0.49 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 1190 0.49 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 1190 0.49 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 11 0.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 11 0.66 Binding ≤ 1μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 1190 0.49 Binding ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 1190 0.49 Binding ≤ 10μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 1190 0.49 Binding ≤ 10μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 1190 0.49 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 11 0.66 Binding ≤ 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) 2.92 5.71 -38.38 2 2 1 25 232.347 0 ↓

Analogs

4213852
4213852

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Popular Name: fylline fylline

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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) 1.88 -0.65 -9.83 1 6 0 72 274.324 2 ↓

Analogs

4213908
4213908
11681418
11681418
29401107
29401107
29401110
29401110

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Popular Name: cyclopropylmethyl-methoxy-methyl-BLAHol cyclopropylmethyl-methoxy-methyl…

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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) 3.01 -0.5 -40.72 2 3 1 33 288.411 3 ↓

Analogs

2555353
2555353
2555354
2555354
7996680
7996680
13726175
13726175
13726178
13726178

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Popular Name: SKF-10047 SKF-10047

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 504 0.46 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 504 0.46 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 504 0.46 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 504 0.46 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.61 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.66 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 3200 0.40 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 5.5 0.61 Binding ≤ 1μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 504 0.46 Binding ≤ 1μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 504 0.46 Binding ≤ 1μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 504 0.46 Binding ≤ 1μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 504 0.46 Binding ≤ 1μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 0.3 0.70 Binding ≤ 1μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 0.9 0.67 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3.6 0.62 Binding ≤ 1μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 5.5 0.61 Binding ≤ 10μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 504 0.46 Binding ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 504 0.46 Binding ≤ 10μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 504 0.46 Binding ≤ 10μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 504 0.46 Binding ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 0.3 0.70 Binding ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 0.9 0.67 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3.6 0.62 Binding ≤ 10μM
Z100491 Z100491 Sigma 2 Receptor 3200 0.40 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 5011.87234 0.39 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) 3.56 6.87 -36.86 2 2 1 25 258.385 2 ↓

Analogs

967790
967790

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Popular Name: SU-13437 SU-13437

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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) 4.39 11.98 -48.49 0 3 -1 49 309.385 4 ↓

Analogs

1846404
1846404

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Popular Name: Nafetolol Nafetolol

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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) 2.91 -4.14 -41.18 4 4 1 66 320.453 6 ↓

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

27844230
27844230
27844236
27844236
27846846
27846846
27846853
27846853
27846861
27846861

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Popular Name: methoxy(methyl)BLAHone methoxy(methyl)BLAHone

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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) 1.73 6.64 -57.96 1 4 1 40 300.378 1 ↓
Hi High (pH 8-9.5) 1.73 4.97 -13.48 0 4 0 39 299.37 1 ↓

Analogs

20242
20242
1482087
1482087
1699600
1699600
2015833
2015833

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Popular Name: Pentazocine Pentazocine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
NMDE2-2-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 49 0.49 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 87 0.47 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 75 0.47 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.54 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 87 0.47 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 9 0.54 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 87 0.47 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 29 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 12.5 0.53 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 180 0.45 Binding ≤ 1μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 842 0.40 Binding ≤ 1μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 842 0.40 Binding ≤ 1μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 842 0.40 Binding ≤ 1μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 842 0.40 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 12.5 0.53 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 75 0.47 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 3.9 0.56 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 12.5 0.53 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 29 0.50 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 12.5 0.53 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 3.77 0.56 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 3.09 0.57 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 180 0.45 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 12.5 0.53 Binding ≤ 10μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 842 0.40 Binding ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 842 0.40 Binding ≤ 10μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 842 0.40 Binding ≤ 10μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 842 0.40 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 75 0.47 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 12.5 0.53 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 3.9 0.56 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 12.5 0.53 Binding ≤ 10μM
Z100491 Z100491 Sigma 2 Receptor 29 0.50 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 12.5 0.53 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 3.77 0.56 Binding ≤ 10μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 3.09 0.57 Binding ≤ 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) 4.59 0.88 -38.19 2 2 1 24 286.439 2 ↓

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

1843612
1843612

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Popular Name: nab- nab-

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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) 4.11 3.42 -10.44 0 3 0 35 300.398 2 ↓

Analogs

1693379
1693379
1693380
1693380
4214241
4214241
37078344
37078344
37078345
37078345

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Popular Name: 6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic 6-(diethylcarbamoyl)cyclohex-3-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) 1.32 6.18 -48.78 0 4 -1 60 224.28 4 ↓

Analogs

133681
133681
133685
133685
133687
133687

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Popular Name: Tetramethrin Tetramethrin

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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) 4.09 10.67 -8.79 0 5 0 65 331.412 5 ↓

Analogs

1081249
1081249

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Popular Name: toin toin

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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) 1.30 1.99 -8.53 2 4 0 58 216.24 0 ↓

Analogs

6037100
6037100

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Popular Name: profen profen

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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) 4.04 1.69 -47.48 0 2 -1 40 229.299 3 ↓

Analogs

59299138
59299138

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Popular Name: N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazol-3-amine N,1-dimethyl-4,5,6,7-tetrahydro-…

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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) 1.54 4.21 -24.05 2 3 1 31 166.248 1 ↓
Mid Mid (pH 6-8) 1.54 4.09 -7.02 1 3 0 30 165.24 1 ↓

Analogs

1846110
1846110

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Popular Name: Tolnapersine Tolnapersine

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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 8.95 -45.14 2 3 1 28 323.46 2 ↓
Mid Mid (pH 6-8) 4.13 6.69 -6.62 1 3 0 27 322.452 2 ↓

Analogs

8064059
8064059

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Popular Name: 4-(4-bromophenoxy)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidine 4-(4-bromophenoxy)-5,6,7,8-tetra…

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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) 5.16 -2.03 -5.86 0 3 0 35 361.264 2 ↓

Analogs

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Popular Name: 1-(4-methoxyphenyl)-9-phenyl-5,6,7,8-tetrahydroimidazo[4,5-b]quinoline 1-(4-methoxyphenyl)-9-phenyl-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) 5.04 1 -12.68 0 4 0 39 355.441 3 ↓

Analogs

2777367
2777367
2777368
2777368

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Popular Name: (1S,6R)-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6R)-6-[(5-phenyl-1,3,4-thiad…

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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) 2.66 8.22 -49.62 1 6 -1 95 328.373 4 ↓
Lo Low (pH 4.5-6) 2.66 6.43 -16.53 2 6 0 92 329.381 4 ↓

Analogs

2777367
2777367
2777368
2777368

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Popular Name: (1S,6S)-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6S)-6-[(5-phenyl-1,3,4-thiad…

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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) 2.66 8.21 -66.62 1 6 -1 95 328.373 4 ↓
Lo Low (pH 4.5-6) 2.66 7.1 -20.5 2 6 0 92 329.381 4 ↓

Analogs

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Popular Name: 5-amino-1-(2-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)pyrazole-4-carbonitrile 5-amino-1-(2-methyl-5,6,7,8-tetr…

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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) 2.12 -0.59 -9.27 2 6 0 93 310.386 1 ↓

Analogs

2777367
2777367
2777368
2777368

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6R)-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic (1R,6R)-6-[(5-phenyl-1,3,4-thiad…

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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) 2.66 8.37 -72.96 1 6 -1 95 328.373 4 ↓
Lo Low (pH 4.5-6) 2.66 7.1 -20.52 2 6 0 92 329.381 4 ↓

Analogs

2777367
2777367
2777368
2777368

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic (1R,6S)-6-[(5-phenyl-1,3,4-thiad…

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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) 2.66 8.52 -51 1 6 -1 95 328.373 4 ↓
Lo Low (pH 4.5-6) 2.66 6.43 -16.52 2 6 0 92 329.381 4 ↓

Analogs

4194956
4194956

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Popular Name: 2-(4-chloro-2-methyl-phenoxy)-N-[(6R)-6-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl 2-(4-chloro-2-methyl-phenoxy)-N-…

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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) 4.74 -0.26 -16.53 1 5 0 64 401.919 4 ↓

Analogs

4194956
4194956

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Popular Name: 2-(4-chloro-2-methyl-phenoxy)-N-[(6S)-6-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl 2-(4-chloro-2-methyl-phenoxy)-N-…

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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) 4.74 -0.33 -16.64 1 5 0 64 401.919 4 ↓

Analogs

25142043
25142043
25142045
25142045

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Popular Name: (6S)-2-benzamido-6-cyano-6-phenyl-5,7-dihydro-4H-benzothiophene-3-carboxylic-acid-ethyl-ester (6S)-2-benzamido-6-cyano-6-pheny…

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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) 5.10 2.46 -14.11 1 5 0 79 430.529 6 ↓

Analogs

25142043
25142043
25142045
25142045

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-2-benzamido-6-cyano-6-phenyl-5,7-dihydro-4H-benzothiophene-3-carboxylic-acid-ethyl-ester (6R)-2-benzamido-6-cyano-6-pheny…

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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) 5.10 2.46 -14.14 1 5 0 79 430.529 6 ↓

Analogs

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Popular Name: (6S)-2-acetamido-6-cyano-6-phenyl-5,7-dihydro-4H-benzothiophene-3-carboxylic-acid-ethyl-ester (6S)-2-acetamido-6-cyano-6-pheny…

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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) 3.43 2.11 -15.78 1 5 0 79 368.458 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-2-acetamido-6-cyano-6-phenyl-5,7-dihydro-4H-benzothiophene-3-carboxylic-acid-ethyl-ester (6R)-2-acetamido-6-cyano-6-pheny…

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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) 3.43 2.13 -15.74 1 5 0 79 368.458 5 ↓

Analogs

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Popular Name: (6S)-6-cyano-2-(2-furoylamino)-6-phenyl-5,7-dihydro-4H-benzothiophene-3-carboxylic-acid-ethyl-ester (6S)-6-cyano-2-(2-furoylamino)-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) 4.36 2.74 -14.56 1 6 0 92 420.49 6 ↓

Analogs

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Popular Name: (6R)-6-cyano-2-(2-furoylamino)-6-phenyl-5,7-dihydro-4H-benzothiophene-3-carboxylic-acid-ethyl-ester (6R)-6-cyano-2-(2-furoylamino)-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) 4.36 2.74 -16.07 1 6 0 92 420.49 6 ↓

Analogs

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Popular Name: (6S)-6-cyano-6-phenyl-2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-benzothiophene-3-carboxylic-acid-ethy (6S)-6-cyano-6-phenyl-2-[(2-phen…

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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) 5.20 2.46 -15.12 1 5 0 79 444.556 7 ↓

Analogs

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Popular Name: (6R)-6-cyano-6-phenyl-2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-benzothiophene-3-carboxylic-acid-ethy (6R)-6-cyano-6-phenyl-2-[(2-phen…

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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) 5.20 2.46 -15.11 1 5 0 79 444.556 7 ↓

Analogs

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Popular Name: 2-[(3aR,7aS)-5-chloro-1,3-diketo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-cyano-5,5-dimethyl-4,7-dihy 2-[(3aR,7aS)-5-chloro-1,3-diketo…

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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) 2.45 7.77 -14.52 1 7 0 100 433.917 3 ↓
Ref Reference (pH 7) 2.45 7.76 -13.49 1 7 0 100 433.917 3 ↓
Ref Reference (pH 7) 2.45 7.73 -12.5 1 7 0 100 433.917 3 ↓

Analogs

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Popular Name: 2-(2,4-dichlorophenoxy)-N-(5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)acetamide 2-(2,4-dichlorophenoxy)-N-(5,6,7…

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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) 4.74 -1.19 -19.91 1 5 0 64 408.31 4 ↓

Analogs

1959029
1959029
33579868
33579868
33783063
33783063

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(phenylthio)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic-acid-ethyl-ester 2-[[2-(phenylthio)acetyl]amino]-…

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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 -0.27 -11.42 1 4 0 55 375.515 7 ↓

Analogs

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Popular Name: N-(3-benzoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4-nitro-benzamide N-(3-benzoyl-4,5,6,7-tetrahydrob…

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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) 5.13 0.72 -11.56 1 6 0 91 406.463 5 ↓

Analogs

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Popular Name: 2-({[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)benzoic acid 2-({[3-(ethoxycarbonyl)-4,5,6,7-…

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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 11 -59.89 1 6 -1 96 372.422 6 ↓

Analogs

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Popular Name: (3,5-dimethylpyrazol-1-yl)-N-(tetrahydrofuran-2-ylmethyl)BLAHamine (3,5-dimethylpyrazol-1-yl)-N-(te…

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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) 3.74 -1.88 -13.28 1 6 0 64 383.521 4 ↓

Analogs

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Popular Name: (3,5-dimethylpyrazol-1-yl)-N-(tetrahydrofuran-2-ylmethyl)BLAHamine (3,5-dimethylpyrazol-1-yl)-N-(te…

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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) 3.74 -1.85 -12.89 1 6 0 64 383.521 4 ↓

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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 = 18 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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