UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(Boc-amino)-6,6-dichlorobicyclo[3.1.0]hexane-3-carboxylic Acid 3-(Boc-amino)-6,6-dichlorobicycl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.96 6.26 -46.47 1 5 -1 78 309.169 4 ↓

Analogs

38613343
38613343
12153566
12153566

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4R,5R)-4-methyl-1-[(1R)-1,2,2-trimethylcyclopentyl]bicyclo[3.1.0]hexan-4-ol (1R,4R,5R)-4-methyl-1-[(1R)-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.88 5.97 -2.29 1 1 0 20 222.372 1 ↓

Analogs

38613343
38613343
12153566
12153566

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4R,5R)-4-methyl-1-[(1S)-1,2,2-trimethylcyclopentyl]bicyclo[3.1.0]hexan-4-ol (1R,4R,5R)-4-methyl-1-[(1S)-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.88 5.88 -2.25 1 1 0 20 222.372 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: iso-Debromo-laurinterol iso-Debromo-laurinterol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 6.87 -3.03 1 1 0 20 216.324 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R,4S,5S)-4,5-dimethyl-4-bicyclo[3.1.0]hexanyl]-2-methyl-phenol 5-[(1R,4S,5S)-4,5-dimethyl-4-bic…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 6.79 -3.24 1 1 0 20 216.324 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-5-[(1R,4R,5S)-4,5-dimethyl-4-bicyclo[3.1.0]hexanyl]-2-methyl-phenol 4-bromo-5-[(1R,4R,5S)-4,5-dimeth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.15 -2.87 1 1 0 20 295.22 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-bromo-5-[(1R,4R,5S)-4,5-dimethyl-4-bicyclo[3.1.0]hexanyl]-2-methyl-phenyl] [4-bromo-5-[(1R,4R,5S)-4,5-dimet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.66 11.12 -6.18 0 2 0 26 337.257 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-[(1R,4R,5S)-4,5-dimethyl-4-bicyclo[3.1.0]hexanyl]-3-methyl-phenol 2-bromo-6-[(1R,4R,5S)-4,5-dimeth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.65 -2.88 1 1 0 20 295.22 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S,5S,6S)-4-amino-4-[[(1S)-1-carboxy-3-methyl-butyl]carbamoyl]bicyclo[3.1.0]hexane-6-carboxylic (1R,4S,5S,6S)-4-amino-4-[[(1S)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.70 3.21 -106.25 4 7 -1 137 297.331 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S,5S,6S)-4-amino-4-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoyl]bicyclo[3.1.0]hexane-6-carbo (1R,4S,5S,6S)-4-amino-4-[[(1S)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.55 4.88 -107.46 4 7 -1 137 331.348 6 ↓

Analogs

3979742
3979742

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S,5S,6S)-4-[[(2R)-2-aminopropanoyl]amino]bicyclo[3.1.0]hexane-4,6-dicarboxylic (1R,4S,5S,6S)-4-[[(2R)-2-aminopr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.07 1.73 -111.54 4 7 -1 137 255.25 4 ↓

Analogs

3979743
3979743

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S,5S,6S)-4-[[(2R)-2-amino-4-methyl-pentanoyl]amino]bicyclo[3.1.0]hexane-4,6-dicarboxylic (1R,4S,5S,6S)-4-[[(2R)-2-amino-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.76 3.72 -108.4 4 7 -1 137 297.331 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S,5S,6S)-4-[[(2S)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-3-methyl-butyl]carbamoyl]bicyclo[3 (1R,4S,5S,6S)-4-[[(2S)-2-aminopr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 5.2 -113.23 5 9 -1 166 368.41 8 ↓
Hi High (pH 8-9.5) -1.80 4.87 -110.88 4 9 -2 164 367.402 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,3S,4R,5S)-4-[6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxy-N-methyl-bicyclo[3.1.0]hexane-1-ca (1S,2R,3S,4R,5S)-4-[6-(cyclopent…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 34 0.39 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6420 0.27 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 13 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 34.1 0.39 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 13.1 0.41 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 10.2 0.41 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 34.1 0.39 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 6420 0.27 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 13.1 0.41 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 10.2 0.41 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) 0.42 3.19 -15.92 4 9 0 125 372.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,3S,4R,5S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxy-N-methyl-bicyclo[3.1.0]he (1S,2R,3S,4R,5S)-4-[2-chloro-6-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 18 0.39 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3250 0.27 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 18.3 0.39 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 17.4 0.39 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 3.7 0.42 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 5.8 0.41 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 18.3 0.39 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 17.4 0.39 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 3250 0.27 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 3.7 0.42 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 5.8 0.41 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 8.2 0.40 Functional ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2.8 0.43 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) 1.42 2.99 -15.24 4 9 0 125 406.874 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,3S,4R,5S)-4-[2-chloro-6-(norbornan-7-ylamino)purin-9-yl]-2,3-dihydroxy-N-methyl-bicyclo[3.1.0 (1S,2R,3S,4R,5S)-4-[2-chloro-6-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 190 0.31 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 15 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 190 0.31 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 14.6 0.37 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 9.6 0.37 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 190 0.31 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 14.6 0.37 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 9.6 0.37 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) 1.56 4.21 -15.07 4 9 0 125 432.912 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-bicyclo[3.1.0]hexanyl]methyl [(1S,2R,3S,4R,5R)-2-(2,4-dioxopy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -4.00 -2.73 -256.47 3 13 -3 217 411.176 6 ↓
Mid Mid (pH 6-8) -4.00 -3.89 -135.92 4 13 -2 214 412.184 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3S,4R,5S)-1-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-bicyclo[3.1.0]hexanyl]methyl [(1S,3S,4R,5S)-1-(2,4-dioxopyrim…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RY6-1-E Pyrimidinergic Receptor P2Y6 (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RY6_HUMAN Q15077 Pyrimidinergic Receptor P2Y6, Human 230 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) -2.71 -0.44 -242.35 2 12 -3 197 395.177 6 ↓
Mid Mid (pH 6-8) -2.71 -1.6 -124.48 3 12 -2 194 396.185 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S)-N-[3-[[4-methyl-5-(4-methyloxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluo (1S,4R,5S)-N-[3-[[4-methyl-5-(4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.36 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 631 0.26 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 501 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 501.187234 0.27 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 125.892541 0.29 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 251.188643 0.28 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3162.27766 0.23 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 125.892541 0.29 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 251.188643 0.28 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) 4.75 11.7 -58.92 2 6 1 73 478.564 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S,5S)-N-[3-[[4-methyl-5-(4-methyloxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluo (1S,4S,5S)-N-[3-[[4-methyl-5-(4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 251 0.28 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 2512 0.24 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 3162 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 251.188643 0.28 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3162.27766 0.23 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 251.188643 0.28 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 2511.88643 0.24 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) 4.75 11.72 -59.27 2 6 1 73 478.564 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-[[4-methyl-5-(4-methyloxazol-5-yl)-1,2,4-tria (1S,4R,5S)-1-[2-fluoro-4-(triflu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 631 0.26 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 200 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 199.526231 0.28 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 3.16227766 0.35 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 630.957344 0.26 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 199.526231 0.28 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 3.16227766 0.35 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 630.957344 0.26 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) 4.84 11.67 -60.78 2 6 1 73 496.554 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,5S)-5-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[3-[[4-methyl-5-(4-methyloxazol-5-yl)-1,2,4-tria (1S,3R,5S)-5-[2-fluoro-4-(triflu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 32 0.31 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1000 0.25 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 3162 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 31.6227766 0.31 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1000 0.25 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3162.27766 0.23 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 31.6227766 0.31 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1000 0.25 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) 4.84 11.74 -57.1 2 6 1 73 496.554 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,4S,5S)-1-(4-cyanophenyl)-4-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3 1-[(1S,4S,5S)-1-(4-cyanophenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCHR1-1-E Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.32 Binding ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 6100 0.19 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.26 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 1.2 0.32 Binding ≤ 1μM
MCHR1_HUMAN Q99705 Melanin-concentrating Hormone Receptor 1, Human 1.2 0.32 Binding ≤ 10μM
CP2CJ_HUMAN P33261 Cytochrome P450 2C19, Human 6100 0.19 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 50 0.26 ADME/T ≤ 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) 5.29 14.34 -49.69 2 6 1 64 544.617 8 ↓
Hi High (pH 8-9.5) 5.29 11.97 -12.21 1 6 0 63 543.609 8 ↓
Hi High (pH 8-9.5) 5.29 14.24 -59.45 2 6 1 64 544.617 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-bicyclo[3.1.0]hexanyl]methyl [(1R,2R,3R,4S,5S)-2-(2,4-dioxopy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -4.00 -1.66 -242.88 3 13 -3 217 411.176 6 ↓
Mid Mid (pH 6-8) -4.00 -2.81 -126.69 4 13 -2 214 412.184 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-bicyclo[3.1.0]hexanyl]methyl [(1R,2S,3R,4S,5S)-2-(2,4-dioxopy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -4.00 -2.76 -255.74 3 13 -3 217 411.176 6 ↓
Mid Mid (pH 6-8) -4.00 -3.92 -135.43 4 13 -2 214 412.184 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R,4R,5R)-1-(6-aminopurin-9-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexan-3-ol (1R,3R,4R,5R)-1-(6-aminopurin-9-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.20 1.05 -10.9 4 7 0 110 261.285 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5S)-1-(6-aminopurin-9-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexan-3-ol (1S,3R,4R,5S)-1-(6-aminopurin-9-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.20 0.73 -10.89 4 7 0 110 261.285 2 ↓

Parameters Provided:

ring.id = 19519
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 = 19519 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=19519&filter.purchasability=annotated

Embed Link to Results