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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Dimethyl 3-bromo-2-oxopentanedioate Dimethyl 3-bromo-2-oxopentanedioate

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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) -0.11 4.6 -6.99 0 5 0 70 253.048 6 ↓

Analogs

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Popular Name: Dimethyl 3-bromo-2-oxopentanedioate Dimethyl 3-bromo-2-oxopentanedioate

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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) -0.11 4.72 -7 0 5 0 70 253.048 6 ↓

Analogs

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Popular Name: 6-Bromo-3-nitro-4-quinolinol 6-Bromo-3-nitro-4-quinolinol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.54 5.65 -38.45 1 5 0 79 269.054 1 ↓
Mid Mid (pH 6-8) 2.84 5.23 -38.14 0 5 -1 82 268.046 1 ↓

Analogs

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Popular Name: Arecoline hydrobromide Arecoline hydrobromide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-3-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 224 0.85 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 224 0.85 Binding ≤ 10μM
ACHA4-5-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 224 0.85 Binding ≤ 10μM
ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 5 1.06 Binding ≤ 10μM
ACM2-6-E Muscarinic Acetylcholine Receptor M2 (cluster #6 Of 6), Eukaryotic Eukaryotes 9150 0.64 Binding ≤ 10μM
ACM3-4-E Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic Eukaryotes 5700 0.67 Binding ≤ 10μM
ACM4-6-E Muscarinic Acetylcholine Receptor M4 (cluster #6 Of 6), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
ACM5-3-E Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic Eukaryotes 600 0.79 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM3-3-E Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM4-3-E Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM5-3-E Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
Z104290-3-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other Other 270 0.84 Binding ≤ 10μM
Z104303-5-O Muscarinic Acetylcholine Receptor (cluster #5 Of 7), Other Other 77 0.91 Binding ≤ 10μM
Z50512-4-O Cavia Porcellus (cluster #4 Of 7), Other Other 600 0.79 Functional ≤ 10μM
Z50592-8-O Oryctolagus Cuniculus (cluster #8 Of 8), Other Other 545 0.80 Functional ≤ 10μM
Z80024-2-O A9 (Fibroblast Cells) (cluster #2 Of 3), Other Other 1200 0.75 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104303 Z104303 Muscarinic Acetylcholine Receptor 1.9 1.11 Binding ≤ 1μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 1000 0.76 Binding ≤ 1μM
ACM1_MOUSE P12657 Muscarinic Acetylcholine Receptor M1, Mouse 3.33 1.08 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 115 0.88 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 25 0.97 Binding ≤ 1μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 1000 0.76 Binding ≤ 1μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 1000 0.76 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 100 0.89 Binding ≤ 1μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 1000 0.76 Binding ≤ 1μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 130 0.88 Binding ≤ 1μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 600 0.79 Binding ≤ 1μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 224 0.85 Binding ≤ 1μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 224 0.85 Binding ≤ 1μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 224 0.85 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 270 0.84 Binding ≤ 1μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 1.9 1.11 Binding ≤ 10μM
ACM1_MOUSE P12657 Muscarinic Acetylcholine Receptor M1, Mouse 3.33 1.08 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 115 0.88 Binding ≤ 10μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 1000 0.76 Binding ≤ 10μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 1000 0.76 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 1800 0.73 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 100 0.89 Binding ≤ 10μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 1000 0.76 Binding ≤ 10μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 1000 0.76 Binding ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 130 0.88 Binding ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 600 0.79 Binding ≤ 10μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 224 0.85 Binding ≤ 10μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 224 0.85 Binding ≤ 10μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 224 0.85 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 270 0.84 Binding ≤ 10μM
Z80024 Z80024 A9 (Fibroblast Cells) 1200 0.75 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 150 0.87 Functional ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 545 0.80 Functional ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 10000 0.64 Functional ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 140 0.87 Functional ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 73 0.91 Functional ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 73 0.91 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 545 0.80 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: Ethyl 5H-pyrimido[4,5-b][1,4]thiazine-6-carboxylate Ethyl 5H-pyrimido[4,5-b][1,4]thi…

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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) 0.99 4.36 -6.35 0 5 0 64 223.257 3 ↓

Analogs

2384592
2384592

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Popular Name: (2E,4E,6Z)-Methyl deca-2,4,6-trienoate (2E,4E,6Z)-Methyl deca-2,4,6-tri…

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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 7.74 -5.09 0 2 0 26 180.247 6 ↓

Analogs

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Popular Name: 2-Methoxy-2-methyl-1-propanol 2-Methoxy-2-methyl-1-propanol

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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) 0.47 -0.87 -2.95 1 2 0 29 104.149 2 ↓

Analogs

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Popular Name: 5-(2-Amino-4-carboxyphenoxy)isophthalic acid 5-(2-Amino-4-carboxyphenoxy)isop…

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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) 2.76 7.03 -169.9 2 8 -3 156 314.229 5 ↓

Analogs

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Popular Name: 2-Benzyl-3-(dimethylamino)acrolein 2-Benzyl-3-(dimethylamino)acrolein

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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 7.04 -11.29 0 2 0 20 189.258 4 ↓

Analogs

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Popular Name: 6,7-Dimethoxy-3-nitro-2H-chromene 6,7-Dimethoxy-3-nitro-2H-chromene

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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 4.94 -8.03 0 6 0 74 237.211 3 ↓

Analogs

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Popular Name: Diethyl aminomalonate hydrochloride Diethyl aminomalonate hydrochloride

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

19721454
19721454
1020113
1020113

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Popular Name: 3-Bromo-7-chloroquinoline 3-Bromo-7-chloroquinoline

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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) 3.55 5.99 -4.39 0 1 0 13 242.503 0 ↓

Analogs

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Popular Name: 7-Bromo-3-chloroquinoline 7-Bromo-3-chloroquinoline

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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) 3.55 5.99 -4.18 0 1 0 13 242.503 0 ↓

Analogs

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Popular Name: 7-Bromo-3-methoxyquinoline 7-Bromo-3-methoxyquinoline

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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) 2.93 4.75 -5.44 0 2 0 22 238.084 1 ↓

Analogs

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Popular Name: (R)-tert-Butyl (2,5-dioxopyrrolidin-3-yl)carbamate (R)-tert-Butyl (2,5-dioxopyrroli…

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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) 1.66 -3.38 -43.17 1 6 -1 91 213.213 3 ↓
Lo Low (pH 4.5-6) 1.48 -0.82 -13.03 2 6 0 85 214.221 3 ↓

Analogs

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Popular Name: tert-Butyl 3-ethyl-4-oxopiperidine-1-carboxylate tert-Butyl 3-ethyl-4-oxopiperidi…

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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) 1.93 6.06 -6.29 0 4 0 47 227.304 3 ↓

Analogs

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Popular Name: tert-Butyl 3-ethyl-4-oxopiperidine-1-carboxylate tert-Butyl 3-ethyl-4-oxopiperidi…

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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) 1.93 6.06 -6.28 0 4 0 47 227.304 3 ↓

Analogs

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Popular Name: ETHYL2-AMINO-1H-PYRROLE-3-CARBOXYLATE ETHYL2-AMINO-1H-PYRROLE-3-CARBOX…

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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) 0.60 2.95 -8.37 3 4 0 68 154.169 3 ↓

Analogs

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Popular Name: 7-(Hydroxymethyl)-3,4-dihydroquinolin-2(1H)-one 7-(Hydroxymethyl)-3,4-dihydroqui…

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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 1.01 -8.96 2 3 0 49 177.203 1 ↓

Analogs

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Popular Name: (E)-Methyl 4-(4-bromophenyl)-2-oxobut-3-enoate (E)-Methyl 4-(4-bromophenyl)-2-o…

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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) 2.50 7.46 -5.84 0 3 0 43 269.094 4 ↓

Analogs

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Popular Name: (E)-Methyl 4-(4-cyanophenyl)-2-oxobut-3-enoate (E)-Methyl 4-(4-cyanophenyl)-2-o…

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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) 1.45 7.24 -9.21 0 4 0 67 215.208 4 ↓

Analogs

36040081
36040081

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Popular Name: Benzyl ((1R,2S)-1-(3,5-bis(trifluoromethyl)phenyl)-1-hydroxypropan-2-yl)carbamate Benzyl ((1R,2S)-1-(3,5-bis(trifl…

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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) 6.20 7.42 -9.25 2 4 0 59 421.337 8 ↓

Analogs

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Popular Name: 3-(biphenyl-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-one 3-(biphenyl-4-yl)-4,4,4-trifluor…

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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) 3.60 6.92 -8.55 1 2 0 37 294.272 4 ↓

Analogs

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Popular Name: 3-(biphenyl-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-one 3-(biphenyl-4-yl)-4,4,4-trifluor…

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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) 3.60 6.95 -8.71 1 2 0 37 294.272 4 ↓

Analogs

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Popular Name: 3-[(4-tert-butoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methyl-4-piperidyl)urea 3-[(4-tert-butoxyphenyl)methyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.17 12.92 -41.14 2 5 1 46 428.572 7 ↓

Analogs

39590671
39590671

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Popular Name: 3H-Pyrrolo[3,2-d]pyrimidin-4(5H)-one 3H-Pyrrolo[3,2-d]pyrimidin-4(5H)…

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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) 0.00 0.53 -20.97 2 4 0 62 135.126 0 ↓
Hi High (pH 8-9.5) 0.28 -0.91 -54.2 0 4 -1 61 134.118 0 ↓
Mid Mid (pH 6-8) 0.46 0.03 -45.09 1 4 -1 65 134.118 0 ↓

Analogs

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Popular Name: 1-[(1R,4S,6S)-1-methyl-7-oxabicyclo[4.1.0]heptan-4-yl]ethanone 1-[(1R,4S,6S)-1-methyl-7-oxabicy…

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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) 1.17 3.67 -10.25 0 2 0 30 154.209 1 ↓

Analogs

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Popular Name: Methyl 7-chloro-1H-indazole-3-carboxylate Methyl 7-chloro-1H-indazole-3-ca…

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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) 2.33 4.34 -6.46 1 4 0 55 210.62 2 ↓

Analogs

25492098
25492098

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Popular Name: 4,5-Diamino-6-hydroxypyrimidine 4,5-Diamino-6-hydroxypyrimidine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.30 -1.76 -11.94 5 5 0 98 126.119 0 ↓

Analogs

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Popular Name: 4-amino-1H-pyrazole-3,5-dicarboxylic 4-amino-1H-pyrazole-3,5-dicarbox…

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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) -0.65 0.12 -96.59 3 7 -2 135 169.096 2 ↓

Analogs

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Popular Name: 3-Bromopyrazole 3-Bromopyrazole

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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) 1.25 1.46 -5.89 1 2 0 29 146.975 0 ↓
Mid Mid (pH 6-8) 1.25 1.45 -3.25 1 2 0 29 146.975 0 ↓

Analogs

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Popular Name: Ethyl thieno[3,2-d]isothiazole-5-carboxylate Ethyl thieno[3,2-d]isothiazole-5…

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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) 2.58 5.15 -4.8 0 3 0 39 213.283 3 ↓

Analogs

2570382
2570382

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Popular Name: 2,7-Naphthyridine-4-carbaldehyde 2,7-Naphthyridine-4-carbaldehyde

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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) 0.72 2.89 -9.4 0 3 0 43 158.16 1 ↓

Analogs

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Popular Name: 4-Methyl-1,8-naphthyridine 4-Methyl-1,8-naphthyridine

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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) 1.72 4.48 -11.68 0 2 0 26 144.177 0 ↓

Analogs

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Popular Name: Ethyl 5-chloro-4-formylthiophene-2-carboxylate Ethyl 5-chloro-4-formylthiophene…

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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) 2.56 5.46 -6.89 0 3 0 43 218.661 4 ↓

Analogs

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Popular Name: Ethyl 5-chloro-4-methylthiophene-2-carboxylate Ethyl 5-chloro-4-methylthiophene…

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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) 3.22 6.35 -3.72 0 2 0 26 204.678 3 ↓

Analogs

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Popular Name: Ethyl 3-methylthieno[2,3-c]isothiazole-5-carboxylate Ethyl 3-methylthieno[2,3-c]isoth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.80 5.88 -7.27 0 3 0 39 227.31 3 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.50 3.06 -41.65 0 8 -1 105 194.13 2 ↓

Analogs

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Popular Name: 7-methoxy-6-methyl-indane-4-carbaldehyde 7-methoxy-6-methyl-indane-4-carb…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 6.15 -7.06 0 2 0 26 190.242 2 ↓

Analogs

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Popular Name: 3-Hydroxy-1,5-naphthyridine-4-carbaldehyde 3-Hydroxy-1,5-naphthyridine-4-ca…

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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) 0.99 1.46 -9.65 1 4 0 63 174.159 1 ↓
Hi High (pH 8-9.5) 0.99 2.46 -46.68 0 4 -1 66 173.151 1 ↓

Analogs

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Popular Name: [2-oxo-2-[4-[4-[2-[(2R)-pyrrolidine-2-carbonyl]oxyacetyl]phenyl]phenyl]ethyl] [2-oxo-2-[4-[4-[2-[(2R)-pyrrolid…

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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) 2.85 10.45 -14.76 2 8 0 111 464.518 11 ↓
Mid Mid (pH 6-8) 2.85 13.2 -89.82 4 8 2 120 466.534 11 ↓
Mid Mid (pH 6-8) 2.85 11.83 -49.45 3 8 1 115 465.526 11 ↓

Analogs

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Popular Name: 5-Bromophthalazine 5-Bromophthalazine

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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) 1.67 4.49 -8.78 0 2 0 26 209.046 0 ↓

Analogs

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Popular Name: 5-(tert-Butyl)picolinic acid 5-(tert-Butyl)picolinic 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) 2.05 5.58 -51.49 0 3 -1 53 178.211 2 ↓
Lo Low (pH 4.5-6) 2.05 5.98 -30.02 1 3 0 54 179.219 2 ↓

Analogs

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Popular Name: (3R,7aS)-3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one (3R,7aS)-3-Phenyltetrahydropyrro…

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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) 1.47 4.44 -10.8 0 3 0 30 203.241 1 ↓

Analogs

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Popular Name: N-[(1S)-3-[3-(trans-2-Aminocyclopropyl)phenoxy]-1-(benzylcarbamoyl)propyl]benzamide Hydrochloride N-[(1S)-3-[3-(trans-2-Aminocyclo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KDM1A-1-E Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KDM1A_HUMAN O60341 Lysine-specific Histone Demethylase 1, Human 2000 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) 3.04 10.08 -56.95 5 6 1 95 444.555 10 ↓
Hi High (pH 8-9.5) 3.04 9.78 -21.4 4 6 0 93 443.547 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3-[3-(trans-2-Aminocyclopropyl)phenoxy]-1-(benzylcarbamoyl)propyl]benzamide Hydrochloride N-[(1S)-3-[3-(trans-2-Aminocyclo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KDM1A-1-E Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KDM1A_HUMAN O60341 Lysine-specific Histone Demethylase 1, Human 2000 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) 3.04 9.92 -60.61 5 6 1 95 444.555 10 ↓
Hi High (pH 8-9.5) 3.04 9.6 -21.23 4 6 0 93 443.547 10 ↓

Analogs

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Popular Name: N-[(1S)-3-[3-(trans-2-AMinocyclopropyl)phenoxy]-1-(benzylcarbaMoyl)propyl]benzaMideHydrochloride N-[(1S)-3-[3-(trans-2-AMinocyclo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KDM1A-1-E Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KDM1A_HUMAN O60341 Lysine-specific Histone Demethylase 1, Human 2000 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) 3.04 9.92 -59.39 5 6 1 95 444.555 10 ↓
Hi High (pH 8-9.5) 3.04 9.59 -20.43 4 6 0 93 443.547 10 ↓

Analogs

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Popular Name: N-[(1S)-3-[3-(trans-2-AMinocyclopropyl)phenoxy]-1-(benzylcarbaMoyl)propyl]benzaMide Hydrochloride N-[(1S)-3-[3-(trans-2-AMinocyclo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KDM1A-1-E Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KDM1A_HUMAN O60341 Lysine-specific Histone Demethylase 1, Human 2000 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) 3.04 10.08 -59.05 5 6 1 95 444.555 10 ↓
Hi High (pH 8-9.5) 3.04 9.79 -19.76 4 6 0 93 443.547 10 ↓

Analogs

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Popular Name: Methyl 3-(dimethylamino)-4-methoxybenzoate Methyl 3-(dimethylamino)-4-metho…

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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) 2.19 5.36 -7.32 0 4 0 39 209.245 4 ↓

Analogs

29241818
29241818
29241824
29241824

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Popular Name: (1S,2R,5R)-5-(4-Chloro-1H-imidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (1S,2R,5R)-5-(4-Chloro-1H-imidaz…

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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 -1.22 -13.41 3 6 0 91 281.699 2 ↓

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