UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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) 0.83 2.94 -89.88 3 3 0 68 165.192 3

Analogs

39133590
39133590

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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) 3.10 2.56 -6.67 0 3 0 45 165.192 1

Analogs

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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) 2.08 0.8 -54.54 0 3 -1 43 164.184 2

Analogs

32202597
32202597

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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) 3.41 2.52 -5.75 0 3 0 45 165.192 2

Analogs

39133547
39133547

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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) 3.10 2.79 -6.58 0 3 0 45 165.192 1

Analogs

8462000
8462000
3677087
3677087
3677088
3677088

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 170 0.79 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CA2D1_MOUSE O08532 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Mouse 165.958691 0.79 Binding ≤ 1μM
CA2D1_MOUSE O08532 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Mouse 165.958691 0.79 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) 1.00 2.77 -37.59 3 3 0 68 165.192 2

Analogs

8461952
8461952

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 170 0.79 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CA2D1_MOUSE O08532 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Mouse 165.958691 0.79 Binding ≤ 1μM
CA2D1_MOUSE O08532 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Mouse 165.958691 0.79 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) 1.00 2.75 -38.36 3 3 0 68 165.192 2

Analogs

33957324
33957324
5742744
5742744

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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) 0.77 2.71 -46.84 1 4 -1 73 164.14 2

Analogs

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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) 0.67 0.9 -50.09 2 4 -1 83 164.14 2

Analogs

4787000
4787000

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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) 1.21 2.04 -44.96 2 4 -1 83 164.14 2

Analogs

8617556
8617556

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 10000 0.58 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) 1.63 3.72 -8 1 4 0 66 165.148 2

Analogs

5167589
5167589

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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) 1.80 5.62 -9.23 0 4 0 63 165.148 2

Analogs

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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) 2.36 5.74 -45.49 0 4 -1 69 164.14 2
Lo Low (pH 4.5-6) 1.24 6.31 -12.63 0 4 0 63 165.148 3

Analogs

36721159
36721159
36721160
36721160

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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) 1.77 5.68 -14.28 0 4 0 63 165.148 2

Analogs

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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) 0.28 1.84 -69.48 2 4 -1 83 164.14 2

Analogs

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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) 0.31 2.95 -48.53 0 4 -1 70 164.14 2
Hi High (pH 8-9.5) 2.98 6.34 -5.07 0 2 0 26 234.249 1

Analogs

4829015
4829015

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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) 1.60 0.43 -7.84 1 4 0 66 165.148 2

Analogs

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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) 1.87 5.71 -13.55 0 4 0 63 165.148 3

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MURI-2-B Glutamate Racemase (cluster #2 Of 2), Bacterial Bacteria 5800 0.73 Binding ≤ 10μM
GRIA1-3-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 1362 0.82 Binding ≤ 10μM
GRIA2-3-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 940 0.84 Binding ≤ 10μM
GRIA3-3-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 500 0.88 Binding ≤ 10μM
GRIA4-3-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #3 Of 5), Eukaryotic Eukaryotes 868 0.85 Binding ≤ 10μM
GRIK1-3-E Glutamate Receptor Ionotropic Kainate 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 701 0.86 Binding ≤ 10μM
GRIK2-2-E Glutamate Receptor Ionotropic Kainate 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 1106 0.83 Binding ≤ 10μM
GRIK3-2-E Glutamate Receptor Ionotropic Kainate 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 789 0.85 Binding ≤ 10μM
GRIK4-2-E Glutamate Receptor Ionotropic Kainate 4 (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.90 Binding ≤ 10μM
GRIK5-2-E Glutamate Receptor Ionotropic Kainate 5 (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.90 Binding ≤ 10μM
GRM1-3-E Metabotropic Glutamate Receptor 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 4900 0.74 Binding ≤ 10μM
GRM2-1-E Metabotropic Glutamate Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 290 0.92 Binding ≤ 10μM
GRM3-1-E Metabotropic Glutamate Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.80 Binding ≤ 10μM
GRM4-3-E Metabotropic Glutamate Receptor 4 (cluster #3 Of 3), Eukaryotic Eukaryotes 9800 0.70 Binding ≤ 10μM
GRM5-4-E Metabotropic Glutamate Receptor 5 (cluster #4 Of 5), Eukaryotic Eukaryotes 3100 0.77 Binding ≤ 10μM
GRM6-1-E Metabotropic Glutamate Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 4900 0.74 Binding ≤ 10μM
NMDE1-4-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 200 0.94 Binding ≤ 10μM
NMDE2-4-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 200 0.94 Binding ≤ 10μM
NMDE3-3-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 200 0.94 Binding ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic Eukaryotes 200 0.94 Binding ≤ 10μM
GRIA1-3-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 214 0.93 Functional ≤ 10μM
GRIA2-3-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 214 0.93 Functional ≤ 10μM
GRIA3-2-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 214 0.93 Functional ≤ 10μM
GRIA4-2-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 214 0.93 Functional ≤ 10μM
GRM1-4-E Metabotropic Glutamate Receptor 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 1050 0.84 Functional ≤ 10μM
GRM8-1-E Metabotropic Glutamate Receptor 8 (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.71 Functional ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 80 0.99 Binding ≤ 10μM
Z50597-7-O Rattus Norvegicus (cluster #7 Of 12), Other Other 2500 0.78 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104302 Z104302 Glutamate NMDA Receptor 70 1.00 Binding ≤ 1μM
GRIK1_HUMAN P39086 Glutamate Receptor Ionotropic Kainate 1, Human 701 0.86 Binding ≤ 1μM
GRIK1_RAT P22756 Glutamate Receptor Ionotropic Kainate 1, Rat 120 0.97 Binding ≤ 1μM
GRIK2_RAT P42260 Glutamate Receptor Ionotropic Kainate 2, Rat 120 0.97 Binding ≤ 1μM
GRIK3_RAT P42264 Glutamate Receptor Ionotropic Kainate 3, Rat 120 0.97 Binding ≤ 1μM
GRIK3_HUMAN Q13003 Glutamate Receptor Ionotropic Kainate 3, Human 789 0.85 Binding ≤ 1μM
GRIK4_RAT Q01812 Glutamate Receptor Ionotropic Kainate 4, Rat 120 0.97 Binding ≤ 1μM
GRIK5_HUMAN Q16478 Glutamate Receptor Ionotropic Kainate 5, Human 750 0.86 Binding ≤ 1μM
GRIK5_RAT Q63273 Glutamate Receptor Ionotropic Kainate 5, Rat 120 0.97 Binding ≤ 1μM
GRIA1_MOUSE P23818 Glutamate Receptor Ionotropic, AMPA 1, Mouse 150 0.96 Binding ≤ 1μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 940 0.84 Binding ≤ 1μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 150 0.96 Binding ≤ 1μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 150 0.96 Binding ≤ 1μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 150 0.96 Binding ≤ 1μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 868 0.85 Binding ≤ 1μM
NMDE1_RAT Q00959 Glutamate [NMDA] Receptor Subunit Epsilon 1, Rat 200 0.94 Binding ≤ 1μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 200 0.94 Binding ≤ 1μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 200 0.94 Binding ≤ 1μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 200 0.94 Binding ≤ 1μM
GRM1_HUMAN Q13255 Metabotropic Glutamate Receptor 1, Human 340 0.91 Binding ≤ 1μM
GRM2_HUMAN Q14416 Metabotropic Glutamate Receptor 2, Human 290 0.92 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 70 1.00 Binding ≤ 10μM
MURI_HELPY P56068 Glutamate Racemase, Helpy 5800 0.73 Binding ≤ 10μM
GRIK1_RAT P22756 Glutamate Receptor Ionotropic Kainate 1, Rat 120 0.97 Binding ≤ 10μM
GRIK1_HUMAN P39086 Glutamate Receptor Ionotropic Kainate 1, Human 701 0.86 Binding ≤ 10μM
GRIK2_RAT P42260 Glutamate Receptor Ionotropic Kainate 2, Rat 120 0.97 Binding ≤ 10μM
GRIK2_HUMAN Q13002 Glutamate Receptor Ionotropic Kainate 2, Human 1106 0.83 Binding ≤ 10μM
GRIK3_RAT P42264 Glutamate Receptor Ionotropic Kainate 3, Rat 120 0.97 Binding ≤ 10μM
GRIK3_HUMAN Q13003 Glutamate Receptor Ionotropic Kainate 3, Human 789 0.85 Binding ≤ 10μM
GRIK4_RAT Q01812 Glutamate Receptor Ionotropic Kainate 4, Rat 120 0.97 Binding ≤ 10μM
GRIK5_HUMAN Q16478 Glutamate Receptor Ionotropic Kainate 5, Human 750 0.86 Binding ≤ 10μM
GRIK5_RAT Q63273 Glutamate Receptor Ionotropic Kainate 5, Rat 120 0.97 Binding ≤ 10μM
GRIA1_MOUSE P23818 Glutamate Receptor Ionotropic, AMPA 1, Mouse 150 0.96 Binding ≤ 10μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 1362 0.82 Binding ≤ 10μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 940 0.84 Binding ≤ 10μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 150 0.96 Binding ≤ 10μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 150 0.96 Binding ≤ 10μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 868 0.85 Binding ≤ 10μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 150 0.96 Binding ≤ 10μM
NMDE1_RAT Q00959 Glutamate [NMDA] Receptor Subunit Epsilon 1, Rat 200 0.94 Binding ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 200 0.94 Binding ≤ 10μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 200 0.94 Binding ≤ 10μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 200 0.94 Binding ≤ 10μM
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 10000 0.70 Binding ≤ 10μM
GRM1_HUMAN Q13255 Metabotropic Glutamate Receptor 1, Human 340 0.91 Binding ≤ 10μM
GRM2_RAT P31421 Metabotropic Glutamate Receptor 2, Rat 4000 0.76 Binding ≤ 10μM
GRM2_HUMAN Q14416 Metabotropic Glutamate Receptor 2, Human 1200 0.83 Binding ≤ 10μM
GRM3_RAT P31422 Metabotropic Glutamate Receptor 3, Rat 9000 0.71 Binding ≤ 10μM
GRM3_HUMAN Q14832 Metabotropic Glutamate Receptor 3, Human 1900 0.80 Binding ≤ 10μM
GRM4_HUMAN Q14833 Metabotropic Glutamate Receptor 4, Human 1600 0.81 Binding ≤ 10μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 3100 0.77 Binding ≤ 10μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 4400 0.75 Binding ≤ 10μM
GRM6_HUMAN O15303 Metabotropic Glutamate Receptor 6, Human 4900 0.74 Binding ≤ 10μM
GRIA1_RAT P19490 Glutamate Receptor Ionotropic, AMPA 1, Rat 214 0.93 Functional ≤ 10μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 214 0.93 Functional ≤ 10μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 214 0.93 Functional ≤ 10μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 214 0.93 Functional ≤ 10μM
GRM1_HUMAN Q13255 Metabotropic Glutamate Receptor 1, Human 1050 0.84 Functional ≤ 10μM
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 3000 0.77 Functional ≤ 10μM
GRM8_RAT P70579 Metabotropic Glutamate Receptor 8, Rat 8000 0.71 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 2500 0.78 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) -3.25 1.72 -74 3 5 -1 108 146.122 4

Analogs

2169443
2169443

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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 -1.9 -75.72 3 5 -1 107 164.112 4

Analogs

2169444
2169444
2169445
2169445
2169442
2169442

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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 -1.89 -70.22 3 5 -1 107 164.112 4

Analogs

2169443
2169443
2169444
2169444

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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 -1.92 -75.68 3 5 -1 107 164.112 4

Analogs

2169445
2169445
2169443
2169443

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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 -1.89 -70.21 3 5 -1 107 164.112 4

Analogs

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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) 0.94 2.83 -36.57 4 2 1 43 129.227 2
Hi High (pH 8-9.5) 0.94 2.37 -0.92 3 2 0 38 128.219 2

Analogs

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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) 1.06 2.52 -36.78 4 2 1 43 129.227 1
Hi High (pH 8-9.5) 1.06 2.03 -2.43 3 2 0 38 128.219 1

Analogs

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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) -0.42 0.53 -46.91 3 2 1 41 129.208 2

Analogs

36984197
36984197
37809419
37809419
41679549
41679549
41679604
41679604

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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) -1.13 -3.27 -44.26 3 3 1 47 129.183 1

Analogs

4899796
4899796

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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) -0.41 -0.09 -38.75 3 3 1 46 129.183 1
Hi High (pH 8-9.5) -0.41 -1.38 -10.92 2 3 0 41 128.175 1

Analogs

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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) -0.75 -0.9 -48.42 4 3 1 60 129.183 1

Analogs

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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) -0.75 -0.9 -48.41 4 3 1 60 129.183 1

Analogs

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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) 2.22 5.65 -45.29 0 2 -1 40 163.624 6
Lo Low (pH 4.5-6) 2.22 4.53 -7.56 1 2 0 37 164.632 6

Analogs

34938172
34938172
36679505
36679505
36679506
36679506

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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) 1.26 5.02 -38.17 2 2 1 29 165.26 5
Lo Low (pH 4.5-6) 1.26 5.3 -98.03 3 2 2 31 166.268 5

Analogs

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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) 0.57 2.02 -42.07 4 2 1 40 165.26 5

Analogs

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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) 1.38 6.28 -38.88 1 2 1 17 165.26 4
Lo Low (pH 4.5-6) 1.38 6.56 -81.8 2 2 2 19 166.268 4

Analogs

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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) 1.02 3.71 -44.4 3 2 1 31 165.26 3

Analogs

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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) -0.09 3.63 -42 3 2 1 31 165.26 2

Analogs

22198608
22198608

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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) 0.88 3.74 -44.45 3 2 1 41 165.26 4
Lo Low (pH 4.5-6) 0.88 4.18 -93.33 4 2 2 42 166.268 4

Analogs

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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) -0.09 3.64 -42.16 3 2 1 31 165.26 2

Analogs

32220755
32220755

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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) 1.87 4.75 -15.85 3 2 0 30 165.26 3
Hi High (pH 8-9.5) 1.87 4.67 -3 2 2 0 29 164.252 3

Analogs

34480367
34480367
34939572
34939572
34939573
34939573
36730360
36730360
36730362
36730362

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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) 1.12 4 -44.43 3 2 1 31 165.26 4

Analogs

32189620
32189620
36786584
36786584
36788524
36788524
36789890
36789890
36789891
36789891

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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) 1.22 5.15 -35.04 3 2 1 30 165.26 3

Analogs

44651726
44651726

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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) 1.28 4.47 -117.81 4 2 2 33 166.268 5
Mid Mid (pH 6-8) 1.28 3.05 -39.07 3 2 1 29 165.26 5

Analogs

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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) 1.06 1.7 -37.3 5 2 1 54 165.26 3
Hi High (pH 8-9.5) 1.06 1.21 -1.73 4 2 0 52 164.252 3
Mid Mid (pH 6-8) 1.06 2 -124.85 6 2 2 55 166.268 3

Analogs

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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) 1.06 1.88 -39.8 5 2 1 54 165.26 3
Hi High (pH 8-9.5) 1.06 1.52 -2.02 4 2 0 52 164.252 3
Mid Mid (pH 6-8) 1.06 2.07 -125.33 6 2 2 55 166.268 3

Analogs

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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) 1.06 1.78 -101.13 6 2 2 55 166.268 2

Analogs

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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) 0.71 -1.08 -48.9 0 2 -1 40 163.243 1

Analogs

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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) 1.53 1.96 -52.95 3 2 1 41 165.241 1
Hi High (pH 8-9.5) 1.53 1.56 -6.38 2 2 0 39 164.233 1

Analogs

21819341
21819341
37039477
37039477
39957377
39957377

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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) -0.25 0.89 -43.96 2 4 1 46 165.22 1

Analogs

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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) -3.37 4.72 -46.59 1 3 1 32 165.216 0

Analogs

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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) 0.73 2.62 -31.54 4 3 1 61 165.216 3

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = tetrahedronbb
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'tetrahedronbb' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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