UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Pi-Methylimidazoleacetic acid Pi-Methylimidazoleacetic acid

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.18 4.01 -48.87 0 4 -1 58 139.134 2 ↓
Mid Mid (pH 6-8) -1.18 4.53 -50.01 1 4 0 59 140.142 2 ↓

Analogs

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Popular Name: 2-(1-Methyl-1H-imidazol-4-yl)acetic acid 2-(1-Methyl-1H-imidazol-4-yl)ace…

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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

Analogs

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Popular Name: 8-Hydroxyguanine 8-Hydroxyguanine

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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

Analogs

3650249
3650249
8552145
8552145

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Popular Name: D-(-)-Arabinose D-(-)-Arabinose

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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 -7.48 -11.99 4 5 0 98 150.13 4 ↓
Ref Reference (pH 7) -2.22 -7.36 -11.73 4 5 0 98 150.13 4 ↓
Ref Reference (pH 7) -2.22 -5.76 -11.37 4 5 0 98 150.13 4 ↓

Analogs

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Popular Name: 5-Methyltetrahydrofolic acid 5-Methyltetrahydrofolic acid

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.42 4.8 -137.63 6 13 -2 208 457.447 9 ↓
Mid Mid (pH 6-8) -2.42 4.84 -142.05 7 13 -1 210 458.455 9 ↓
Lo Low (pH 4.5-6) -2.42 2.92 -94.98 8 13 0 207 459.463 9 ↓

Analogs

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Popular Name: ADP ADP

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5NTD-1-E 5'-nucleotidase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
GRP78-1-E 78 KDa Glucose-regulated Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 3830 0.28 Binding ≤ 10μM
HSP7C-1-E Heat Shock Cognate 71 KDa Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.36 Binding ≤ 10μM
KAP2-1-E CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
P2RX1-1-E P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.26 Functional ≤ 10μM
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.36 Functional ≤ 10μM
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 69 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5NTD_RAT P21588 5'-nucleotidase, Rat 0.91 0.47 Binding ≤ 1μM
HSP7C_BOVIN P19120 Heat Shock Cognate 71 KDa Protein, Bovin 110 0.36 Binding ≤ 1μM
HSP7C_HUMAN P11142 Heat Shock Cognate 71 KDa Protein, Human 260 0.34 Binding ≤ 1μM
5NTD_RAT P21588 5'-nucleotidase, Rat 0.91 0.47 Binding ≤ 10μM
GRP78_HUMAN P11021 78 KDa Glucose-regulated Protein, Human 2170 0.29 Binding ≤ 10μM
KAPCA_MOUSE P05132 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Mouse 10000 0.26 Binding ≤ 10μM
KAPCB_MOUSE P68181 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Mouse 10000 0.26 Binding ≤ 10μM
KAP2_BOVIN P00515 CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit, Bovin 10000 0.26 Binding ≤ 10μM
HSP7C_BOVIN P19120 Heat Shock Cognate 71 KDa Protein, Bovin 110 0.36 Binding ≤ 10μM
HSP7C_HUMAN P11142 Heat Shock Cognate 71 KDa Protein, Human 260 0.34 Binding ≤ 10μM
P2RX1_HUMAN P51575 P2X Purinoceptor 1, Human 10000 0.26 Functional ≤ 10μM
P2RY1_MELGA P49652 P2Y Purinoceptor 1, Melga 100 0.36 Functional ≤ 10μM
P2RY1_HUMAN P47900 Purinergic Receptor P2Y1, Human 14 0.41 Functional ≤ 10μM
P2Y12_RAT Q9EPX4 Purinergic Receptor P2Y12, Rat 69 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
Hi High (pH 8-9.5) 3.79 9.28 -36.43 1 2 1 8 233.379 3 ↓

Analogs

12402869
12402869

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Popular Name: GTP GTP

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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

Analogs

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Popular Name: Guanosine triphosphate Guanosine triphosphate

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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) -4.22 -7.52 -180.6 6 19 -3 308 520.157 8 ↓
Mid Mid (pH 6-8) -4.53 -4.25 -237.08 6 19 -3 308 520.157 8 ↓

Analogs

31308647
31308647
31308651
31308651
35000839
35000839
35000840
35000840
35000842
35000842

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Popular Name: Guanosine diphosphate Guanosine diphosphate

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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

Analogs

4228257
4228257

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Popular Name: Sapropterin Sapropterin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-1-E Nitric-oxide Synthase, Brain (cluster #1 Of 7), Eukaryotic Eukaryotes 1120 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 1120 0.49 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) -1.15 -4.44 -11.69 7 8 0 136 241.251 2 ↓
Ref Reference (pH 7) -1.15 -5.1 -20.07 7 8 0 136 241.251 2 ↓

Analogs

18168715
18168715
33985865
33985865
902219
902219

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Popular Name: L-XYLOSE L-XYLOSE

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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 -5.75 -11.37 4 5 0 98 150.13 4 ↓
Ref Reference (pH 7) -2.22 -7.36 -11.74 4 5 0 98 150.13 4 ↓
Hi High (pH 8-9.5) -3.07 -5.83 -55.66 3 5 -1 101 149.122 4 ↓

Analogs

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Popular Name: Adenosine triphosphate Adenosine triphosphate

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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

Analogs

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Popular Name: Adenosine triphosphate Adenosine triphosphate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KAP2-1-E CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.23 Binding ≤ 10μM
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.23 Binding ≤ 10μM
KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.23 Binding ≤ 10μM
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.23 Binding ≤ 10μM
P2RY1-1-E Purinergic Receptor P2Y1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.25 Binding ≤ 10μM
P2RX1-1-E P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 56 0.33 Functional ≤ 10μM
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.26 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 340 0.29 Functional ≤ 10μM
P2RX4-1-E P2X Purinoceptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.28 Functional ≤ 10μM
P2RX5-1-E P2X Purinoceptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.27 Functional ≤ 10μM
P2RX6-1-E P2X Purinoceptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.27 Functional ≤ 10μM
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.23 Functional ≤ 10μM
P2RY2-1-E Purinergic Receptor P2Y2 (cluster #1 Of 1), Eukaryotic Eukaryotes 96 0.32 Functional ≤ 10μM
P2RY4-1-E Pyrimidinergic Receptor P2Y4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.26 Functional ≤ 10μM
P2Y11-1-E Purinergic Receptor P2Y11 (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.25 Functional ≤ 10μM
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 3190 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KAPCA_MOUSE P05132 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Mouse 10000 0.23 Binding ≤ 10μM
KAPCB_MOUSE P68181 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Mouse 10000 0.23 Binding ≤ 10μM
KAP2_BOVIN P00515 CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit, Bovin 10000 0.23 Binding ≤ 10μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 2800 0.25 Binding ≤ 10μM
P2RY1_HUMAN P47900 Purinergic Receptor P2Y1, Human 1500 0.26 Binding ≤ 10μM
P2RX1_HUMAN P51575 P2X Purinoceptor 1, Human 56 0.33 Functional ≤ 10μM
P2RX2_RAT P49653 P2X Purinoceptor 2, Rat 1400 0.26 Functional ≤ 10μM
P2RX3_HUMAN P56373 P2X Purinoceptor 3, Human 340 0.29 Functional ≤ 10μM
P2RX4_HUMAN Q99571 P2X Purinoceptor 4, Human 500 0.28 Functional ≤ 10μM
P2RX4_RAT P51577 P2X Purinoceptor 4, Rat 1000 0.27 Functional ≤ 10μM
P2RX5_RAT P51578 P2X Purinoceptor 5, Rat 1000 0.27 Functional ≤ 10μM
P2RX6_RAT P51579 P2X Purinoceptor 6, Rat 1000 0.27 Functional ≤ 10μM
P2RY1_HUMAN P47900 Purinergic Receptor P2Y1, Human 14 0.35 Functional ≤ 10μM
P2Y11_HUMAN Q96G91 Purinergic Receptor P2Y11, Human 3300 0.25 Functional ≤ 10μM
P2Y12_RAT Q9EPX4 Purinergic Receptor P2Y12, Rat 3190 0.25 Functional ≤ 10μM
P2RY2_HUMAN P41231 Purinergic Receptor P2Y2, Human 230 0.30 Functional ≤ 10μM
P2RY4_RAT O35811 Pyrimidinergic Receptor P2Y4, Rat 1800 0.26 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

Analogs

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Popular Name: Adenosine triphosphate Adenosine triphosphate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.39 Functional ≤ 10μM
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 590 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RY1_RAT P49651 Purinergic Receptor P2Y1, Rat 590 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

Analogs

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Popular Name: Glycerophosphocholine Glycerophosphocholine

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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

Analogs

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Popular Name: ASCORBIC ACID ASCORBIC ACID

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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) -0.93 -9.04 -49.11 4 6 -1 117 175.116 2 ↓
Hi High (pH 8-9.5) -4.12 -4.63 -15.58 2 6 0 107 175.116 2 ↓
Hi High (pH 8-9.5) -4.12 -4.85 -15.15 2 6 0 107 175.116 2 ↓

Analogs

4228258
4228258
13585233
13585233
13815072
13815072
13815079
13815079
895154
895154

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Popular Name: Tetrahydrobiopterin Tetrahydrobiopterin

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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) -1.15 -5.14 -22.67 7 8 0 136 241.251 2 ↓

Analogs

4228257
4228257
4228258
4228258

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Popular Name: Tetrahydrobiopterin Tetrahydrobiopterin

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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) -1.15 -5.25 -21.45 7 8 0 136 241.251 2 ↓

Analogs

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Popular Name: Valerylcarnitine Valerylcarnitine

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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) -2.63 9.32 -60.23 0 5 0 66 245.319 9 ↓

Analogs

15721868
15721868
36978353
36978353
36978355
36978355
36978453
36978453
36978455
36978455

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Popular Name: H-gamma-glu-gln-oh H-gamma-glu-gln-oh

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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) -4.85 -6.83 -102.87 6 9 -1 180 274.253 9 ↓

Analogs

13509261
13509261
13509268
13509268
33838793
33838793
33838794
33838794
4546334
4546334

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Popular Name: 5-HETE 5-HETE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-2-E Arachidonate 5-lipoxygenase (cluster #2 Of 6), Eukaryotic Eukaryotes 2000 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 2000 0.35 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) 5.26 11.99 -45.99 1 3 -1 60 319.465 14 ↓

Analogs

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Popular Name: 9-HODE 9-HODE

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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) 5.71 11.19 -45.24 1 3 -1 60 295.443 14 ↓
Lo Low (pH 4.5-6) 5.71 9.21 -6.87 2 3 0 58 296.451 14 ↓

Analogs

4556502
4556502
8860435
8860435
14494564
14494564
31502614
31502614
33820272
33820272

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Popular Name: 9-HODE 9-HODE

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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) 5.71 10.97 -45.6 1 3 -1 60 295.443 14 ↓
Lo Low (pH 4.5-6) 5.71 8.99 -7.16 2 3 0 58 296.451 14 ↓

Analogs

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Popular Name: 15-KETE 15-KETE

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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) 5.08 14.2 -48.93 0 3 -1 57 317.449 14 ↓
Lo Low (pH 4.5-6) 5.08 12.23 -10.83 1 3 0 54 318.457 14 ↓

Analogs

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Popular Name: SM(d18:1/16:0) SM(d18:1/16:0)

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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) 8.43 24.67 -56.34 2 8 0 108 703.043 36 ↓

Analogs

4899751
4899751
5273580
5273580
5273581
5273581
5273582
5273582
13521513
13521513

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Popular Name: H-PRO-HYP-OH H-PRO-HYP-OH

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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) -2.90 -4.79 -73.46 3 6 0 97 228.248 2 ↓

Analogs

4095813
4095813
4543697
4543697
4543698
4543698
4556656
4556656

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Popular Name: 20-Carboxy-leukotriene b4 20-Carboxy-leukotriene b4

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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) 2.70 8.56 -103.97 2 6 -2 121 364.438 15 ↓

Analogs

5851414
5851414
36466335
36466335

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Popular Name: cis-4-Hydroxy-L-proline cis-4-Hydroxy-L-proline

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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) -2.64 -4.33 -44.14 3 4 0 76 131.131 1 ↓
Hi High (pH 8-9.5) 1.50 7.8 -23.77 2 9 0 104 505.497 7 ↓

Analogs

5851414
5851414
36466335
36466335

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Popular Name: trans-4-Hydroxy-L-proline trans-4-Hydroxy-L-proline

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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) -2.64 -4.23 -42.31 3 4 0 76 131.131 1 ↓

Analogs

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Popular Name: 20-HETE 20-HETE

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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) 4.89 10.67 -48.01 1 3 -1 60 319.465 15 ↓

Analogs

2516113
2516113

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Popular Name: Tyr-Arg Tyr-Arg

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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) -3.21 0.73 -96.18 10 9 1 181 338.388 10 ↓
Mid Mid (pH 6-8) -3.21 0.46 -67.06 9 9 0 179 337.38 10 ↓

Analogs

4262577
4262577

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Popular Name: 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrobromide 1-methyl-1,2,3,4-tetrahydroisoqu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 6400 0.56 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 5400 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 5400 0.57 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 6400 0.56 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) 1.06 0.19 -45.11 4 3 1 57 180.227 0 ↓
Mid Mid (pH 6-8) 1.06 -1.12 -6.08 3 3 0 52 179.219 0 ↓

Analogs

4027288
4027288

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Popular Name: 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrobromide 1-methyl-1,2,3,4-tetrahydroisoqu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 6400 0.56 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 5400 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 5400 0.57 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 6400 0.56 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) 1.06 0.2 -45.49 4 3 1 57 180.227 0 ↓

Analogs

12496457
12496457
12496461
12496461
12496465
12496465
33820389
33820389
33820390
33820390

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Popular Name: 12,13-DiHOME 12,13-DiHOME

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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) 4.81 6.89 -47.82 2 4 -1 81 313.458 15 ↓

Analogs

12496461
12496461
12496465
12496465
33820389
33820389
33820390
33820390
12496439
12496439

Draw Identity 99% 90% 80% 70%

Popular Name: 12,13-DiHOME 12,13-DiHOME

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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) 4.81 7.46 -47.76 2 4 -1 81 313.458 15 ↓

Analogs

12496465
12496465
33820389
33820389
33820390
33820390
12496439
12496439
12496441
12496441

Draw Identity 99% 90% 80% 70%

Popular Name: 12,13-DiHOME 12,13-DiHOME

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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) 4.81 7.46 -47.78 2 4 -1 81 313.458 15 ↓

Analogs

33820389
33820389
33820390
33820390
12496439
12496439
12496441
12496441
12496444
12496444

Draw Identity 99% 90% 80% 70%

Popular Name: 12,13-DiHOME 12,13-DiHOME

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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) 4.81 6.89 -47.67 2 4 -1 81 313.458 15 ↓

Analogs

12496441
12496441
12496444
12496444
12496448
12496448
12496452
12496452
12496457
12496457

Draw Identity 99% 90% 80% 70%

Popular Name: 9,10-DiHOME 9,10-DiHOME

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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) 4.81 6.89 -47.61 2 4 -1 81 313.458 15 ↓

Analogs

12496444
12496444
12496448
12496448
12496452
12496452
12496457
12496457
12496461
12496461

Draw Identity 99% 90% 80% 70%

Popular Name: 9,10-DiHOME 9,10-DiHOME

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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) 4.81 7.45 -47.7 2 4 -1 81 313.458 15 ↓

Analogs

12496448
12496448
12496452
12496452
12496457
12496457
12496461
12496461
12496465
12496465

Draw Identity 99% 90% 80% 70%

Popular Name: 9,10-DiHOME 9,10-DiHOME

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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) 4.81 7.46 -47.74 2 4 -1 81 313.458 15 ↓

Analogs

12496452
12496452
12496457
12496457
12496461
12496461
12496465
12496465
33820389
33820389

Draw Identity 99% 90% 80% 70%

Popular Name: 9,10-DiHOME 9,10-DiHOME

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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) 4.81 6.89 -47.68 2 4 -1 81 313.458 15 ↓

Analogs

4544115
4544115
4544118
4544118
4544119
4544119
4544121
4544121
4726635
4726635

Draw Identity 99% 90% 80% 70%

Popular Name: 12(13)-EpOME 12(13)-EpOME

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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) 5.92 11.85 -46.17 0 3 -1 53 295.443 14 ↓
Lo Low (pH 4.5-6) 5.92 9.88 -8.52 1 3 0 50 296.451 14 ↓

Analogs

8860472
8860472
8860473
8860473
8860474
8860474
8860475
8860475
31356822
31356822

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Popular Name: 12(13)-EpOME 12(13)-EpOME

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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) 5.92 0.79 -47.86 0 3 -1 52 295.443 14 ↓

Analogs

8860472
8860472
8860473
8860473
8860474
8860474
8860475
8860475
31356822
31356822

Draw Identity 99% 90% 80% 70%

Popular Name: 12(13)-EpOME 12(13)-EpOME

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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) 5.92 0.79 -48.1 0 3 -1 52 295.443 14 ↓

Analogs

8860472
8860472
8860473
8860473
8860474
8860474
8860475
8860475
31356822
31356822

Draw Identity 99% 90% 80% 70%

Popular Name: 12(13)-EpOME 12(13)-EpOME

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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) 5.92 0.75 -48.24 0 3 -1 52 295.443 14 ↓

Analogs

4097549
4097549
4726635
4726635
4726636
4726636

Draw Identity 99% 90% 80% 70%

Popular Name: 9(10)-EpOME 9(10)-EpOME

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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) 5.92 0.75 -48.21 0 3 -1 52 295.443 14 ↓

Analogs

8860475
8860475
31356822
31356822
4097549
4097549
4544115
4544115
4544118
4544118

Draw Identity 99% 90% 80% 70%

Popular Name: 9(10)-EpOME 9(10)-EpOME

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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) 5.92 0.79 -47.88 0 3 -1 52 295.443 14 ↓

Analogs

8860474
8860474
8860475
8860475
31356822
31356822
4097549
4097549
4544115
4544115

Draw Identity 99% 90% 80% 70%

Popular Name: 9(10)-EpOME 9(10)-EpOME

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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) 5.92 0.79 -48.1 0 3 -1 52 295.443 14 ↓

Analogs

8860473
8860473
8860474
8860474
8860475
8860475
31356822
31356822
4097549
4097549

Draw Identity 99% 90% 80% 70%

Popular Name: 9(10)-EpOME 9(10)-EpOME

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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) 5.92 11.85 -46.29 0 3 -1 53 295.443 14 ↓
Lo Low (pH 4.5-6) 5.92 9.88 -8.36 1 3 0 50 296.451 14 ↓

Analogs

4546658
4546658
4655428
4655428
5510499
5510499
12496740
12496740
31500007
31500007

Draw Identity 99% 90% 80% 70%

Popular Name: 8-HETE 8-HETE

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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) 5.50 11.99 -44.97 1 3 -1 60 319.465 14 ↓
Lo Low (pH 4.5-6) 5.50 10.02 -7.57 2 3 0 58 320.473 14 ↓

Parameters Provided:

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

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