UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (E)-6-[3-[(N'-cyanocarbamimidoyl)amino]phenyl]-6-(3-pyridyl)hex-5-enoic (E)-6-[3-[(N'-cyanocarbamimidoyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 430 0.34 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.40 Functional ≤ 10μM
Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 1000 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 430 0.34 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 430 0.34 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 1000 0.32 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 35 0.40 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) 1.98 13.15 -96.49 2 7 -2 129 347.378 8 ↓
Mid Mid (pH 6-8) 1.98 13.23 -51.77 3 7 -1 127 348.386 8 ↓
Lo Low (pH 4.5-6) 1.98 13.55 -68.15 4 7 0 128 349.394 8 ↓

Analogs

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Popular Name: (E)-6-[3-[(N'-cyano-N-methyl-carbamimidoyl)amino]phenyl]-6-(3-pyridyl)hex-5-enoic (E)-6-[3-[(N'-cyano-N-methyl-car…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 250 0.34 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.40 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 460 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 250 0.34 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 250 0.34 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 460 0.33 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 16 0.40 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) 2.36 14.13 -49.81 2 7 -1 113 362.413 9 ↓
Lo Low (pH 4.5-6) 2.36 14.45 -68.45 3 7 0 114 363.421 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-6-[3-[(N'-cyano-N,N-dimethyl-carbamimidoyl)amino]phenyl]-6-(3-pyridyl)hex-5-enoic (E)-6-[3-[(N'-cyano-N,N-dimethyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 26 0.38 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.35 Functional ≤ 10μM
Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 1000 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 26 0.38 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 26 0.38 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 1000 0.30 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 120 0.35 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) 2.60 14.72 -99.91 0 7 -2 107 375.432 9 ↓
Mid Mid (pH 6-8) 2.60 15.52 -49.19 1 7 -1 104 376.44 9 ↓
Lo Low (pH 4.5-6) 2.60 15.37 -67.86 2 7 0 106 377.448 9 ↓

Analogs

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Popular Name: (E)-6-[3-[(N'-cyano-N-isopropyl-carbamimidoyl)amino]phenyl]-6-(3-pyridyl)hex-5-enoic (E)-6-[3-[(N'-cyano-N-isopropyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 24 0.37 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.37 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 400 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 24 0.37 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 24 0.37 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 400 0.31 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 18 0.37 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) 3.03 14.01 -49.12 2 7 -1 113 390.467 10 ↓
Lo Low (pH 4.5-6) 3.03 14.33 -62.84 3 7 0 114 391.475 10 ↓

Analogs

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Popular Name: (E)-6-[3-[(N'-cyano-N-isobutyl-carbamimidoyl)amino]phenyl]-6-(3-pyridyl)hex-5-enoic (E)-6-[3-[(N'-cyano-N-isobutyl-c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 25 0.35 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.38 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 350 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 25 0.35 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 25 0.35 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 350 0.30 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 7 0.38 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) 3.48 14.57 -48.87 2 7 -1 113 404.494 11 ↓
Lo Low (pH 4.5-6) 3.48 14.89 -62.64 3 7 0 114 405.502 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-6-[3-[(N'-cyano-N-(2-dimethylaminoethyl)carbamimidoyl)amino]phenyl]-6-(3-pyridyl)hex-5-enoic (E)-6-[3-[(N'-cyano-N-(2-dimethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 2900 0.25 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.27 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 6800 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 2900 0.25 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 6800 0.23 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 1000 0.27 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) 2.39 14.34 -58.26 3 8 0 118 420.517 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-6-[3-(tert-butylcarbamoylamino)phenyl]-6-(3-pyridyl)hex-5-enoic (E)-6-[3-(tert-butylcarbamoylami…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.29 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 9000 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 4 0.42 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 4 0.42 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 9000 0.25 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 1300 0.29 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) 3.73 9.22 -52.73 2 6 -1 94 380.468 8 ↓
Lo Low (pH 4.5-6) 3.73 9.5 -70.53 3 6 0 95 381.476 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-6-[3-(tert-butylcarbamothioylamino)phenyl]-6-(3-pyridyl)hex-5-enoic (E)-6-[3-(tert-butylcarbamothioy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 22 0.38 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.37 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 2000 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 22 0.38 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 22 0.38 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 2000 0.28 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 38 0.37 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) 3.63 11.75 -50.22 2 5 -1 77 396.536 10 ↓
Lo Low (pH 4.5-6) 3.63 12.07 -64.78 3 5 0 78 397.544 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-6-[3-[(N'-carbamoyl-N-isobutyl-carbamimidoyl)amino]phenyl]-6-(3-pyridyl)hex-5-enoic (E)-6-[3-[(N'-carbamoyl-N-isobut…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.30 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 610 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 200 0.30 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 200 0.30 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 610 0.28 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) 2.98 10.9 -49.65 4 8 -1 133 422.509 11 ↓
Hi High (pH 8-9.5) 2.98 10.63 -104.55 3 8 -2 135 421.501 11 ↓
Lo Low (pH 4.5-6) 2.98 11.22 -66.21 5 8 0 134 423.517 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-6-[3-[(N-tert-butyl-N'-methylsulfonyl-carbamimidoyl)amino]phenyl]-6-(3-pyridyl)hex-5-enoic (E)-6-[3-[(N-tert-butyl-N'-methy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 25 0.33 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.28 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 6100 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 25 0.33 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 25 0.33 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 6100 0.23 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 330 0.28 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) 3.15 11.97 -52.88 2 8 -1 124 457.576 11 ↓
Hi High (pH 8-9.5) 3.15 11.69 -102.34 1 8 -2 126 456.568 11 ↓
Lo Low (pH 4.5-6) 3.15 12.3 -69.65 3 8 0 125 458.584 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-6-[3-[[1-(tert-butylamino)-2,2-dicyano-vinyl]amino]phenyl]-6-(3-pyridyl)hex-5-enoic (E)-6-[3-[[1-(tert-butylamino)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.32 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.37 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 120 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 50 0.32 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 50 0.32 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 120 0.30 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 3 0.37 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) 2.96 12.06 -59.27 2 7 -1 125 428.516 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-[3-[(N-tert-butyl-N'-cyano-carbamimidoyl)amino]phenyl]-6-(3-pyridyl)hex-5-enoic (Z)-6-[3-[(N-tert-butyl-N'-cyano…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 11 0.37 Binding ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 11 0.37 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 4 0.39 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 11 0.37 Binding ≤ 10μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 4 0.39 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) 3.54 16.7 -47.86 2 7 -1 113 404.494 10 ↓
Lo Low (pH 4.5-6) 3.54 14.76 -62.38 3 7 0 114 405.502 10 ↓
Lo Low (pH 4.5-6) 3.54 16.97 -63.48 3 7 0 114 405.502 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-5-[3-[(N-tert-butyl-N'-cyano-carbamimidoyl)amino]phenyl]-5-(3-pyridyl)pent-4-enoic (E)-5-[3-[(N-tert-butyl-N'-cyano…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.31 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 81 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 400 0.31 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 400 0.31 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 81 0.34 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) 3.04 15.92 -51.05 2 7 -1 113 390.467 9 ↓
Lo Low (pH 4.5-6) 3.04 16.24 -68.93 3 7 0 114 391.475 9 ↓
Lo Low (pH 4.5-6) 3.04 14.03 -64.07 3 7 0 114 391.475 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-7-[3-[(N-tert-butyl-N'-cyano-carbamimidoyl)amino]phenyl]-7-(3-pyridyl)hept-6-enoic (E)-7-[3-[(N-tert-butyl-N'-cyano…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.37 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.29 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 3700 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 6 0.37 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 6 0.37 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 3700 0.25 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 330 0.29 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) 4.05 17.48 -51.64 2 7 -1 113 418.521 11 ↓
Lo Low (pH 4.5-6) 4.05 15.5 -11.67 3 7 0 110 419.529 11 ↓
Lo Low (pH 4.5-6) 4.05 17.8 -72.41 3 7 0 114 419.529 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-8-[3-[(N-tert-butyl-N'-cyano-carbamimidoyl)amino]phenyl]-8-(3-pyridyl)oct-7-enoic (E)-8-[3-[(N-tert-butyl-N'-cyano…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.36 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.31 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 1700 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 5 0.36 Binding ≤ 1μM
THAS_HUMAN P24557 Thromboxane-A Synthase, Human 5 0.36 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 1700 0.25 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 77 0.31 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.55 18.26 -51.53 2 7 -1 113 432.548 12 ↓
Lo Low (pH 4.5-6) 4.55 18.58 -70.37 3 7 0 114 433.556 12 ↓
Lo Low (pH 4.5-6) 4.55 16.28 -11.5 3 7 0 110 433.556 12 ↓

Parameters Provided:

ring.id = 227957
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 = 227957 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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