UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,1,3-benzothiadiazol-5-amine 2,1,3-benzothiadiazol-5-amine

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) 1.09 0.4 -7.42 2 3 0 52 151.194 0 ↓

Analogs

37830606
37830606
37832266
37832266
41724208
41724208

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-(3-chlorobenzyl)propanamide 3-chloro-N-(3-chlorobenzyl)propa…

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) 2.35 5.46 -6.31 1 2 0 29 232.11 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-1-methyl-1H-indole 5-bromo-1-methyl-1H-indole

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) 3.01 0.97 -5.08 0 1 0 4 210.074 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-(4-chloro-3-methylphenyl)acetamide 2-chloro-N-(4-chloro-3-methylphe…

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) 2.78 5.13 -9.99 1 2 0 29 218.083 2 ↓

Analogs

17039554
17039554
17040282
17040282

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-5-butyl-6-methyl-4-pyrimidinol 2-amino-5-butyl-6-methyl-4-pyrim…

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) 1.50 4.11 -10.54 3 4 0 72 181.239 3 ↓

Analogs

34936518
34936518
36792857
36792857
376590
376590

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Bromo-N-isopropylthiophene-2-carboxamide 5-Bromo-N-isopropylthiophene-2-c…

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) 2.64 4.14 -5.45 1 2 0 29 248.145 2 ↓

Analogs

5362545
5362545

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-5-quinolinylacetamide 2-chloro-N-5-quinolinylacetamide

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) 1.98 4.52 -13.39 1 3 0 42 220.659 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-bromophenoxy)acetamide 2-(3-bromophenoxy)acetamide

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) 1.51 2.52 -10.61 2 3 0 52 230.061 3 ↓

Analogs

383780
383780

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-hydroxyphenyl)methanesulfonamide N-(2-hydroxyphenyl)methanesulfon…

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) 0.90 -1.58 -11.03 2 4 0 66 187.22 2 ↓
Hi High (pH 8-9.5) 0.90 -1.51 -39.49 1 4 -1 68 186.212 2 ↓

Analogs

36761499
36761499

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(chloromethyl)-3-(2-furyl)-1,2,4-oxadiazole 5-(chloromethyl)-3-(2-furyl)-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) 1.76 2.44 -9.19 0 4 0 52 184.582 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-bromophenoxy)-N-methylacetamide 2-(2-bromophenoxy)-N-methylaceta…

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) 1.86 3.99 -13.95 1 3 0 38 244.088 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-methyl-2-propen-1-yl)oxy]benzaldehyde 3-[(2-methyl-2-propen-1-yl)oxy]b…

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) 2.95 2.52 -9.53 0 2 0 26 176.215 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-acetylphenyl)-3-chloropropanamide N-(2-acetylphenyl)-3-chloropropa…

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) 1.84 5.72 -8.42 1 3 0 46 225.675 4 ↓

Analogs

39349603
39349603

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,3,4-oxadiazol-2-yl)phenol 3-(1,3,4-oxadiazol-2-yl)phenol

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) 1.30 -2.45 -10.52 1 4 0 59 162.148 1 ↓

Analogs

34936518
34936518
36721330
36721330

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Bromo-N-propylthiophene-2-carboxamide 5-Bromo-N-propylthiophene-2-carb…

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) 2.84 4.09 -5.24 1 2 0 29 248.145 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-cyclopropyl-2-thiophenecarboxamide 5-bromo-N-cyclopropyl-2-thiophen…

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) 2.33 -2.72 -5.29 1 2 0 29 246.129 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-Dimethyl-4-iodoaniline 2,5-Dimethyl-4-iodoaniline

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) 3.26 -0.84 -2.81 2 1 0 26 247.079 0 ↓

Analogs

4227420
4227420
4227421
4227421
4227424
4227424
4227426
4227426
4227427
4227427

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-isopropylphenoxy)methyl]-1,3,4-thiadiazol-2-amine 5-[(2-isopropylphenoxy)methyl]-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) 2.51 -0.65 -9.58 2 4 0 61 249.339 4 ↓

Analogs

37037414
37037414
42194078
42194078

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-Chlorobenzyl)thio]aniline hydrochloride 2-[(3-Chlorobenzyl)thio]aniline …

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) 4.06 -0.9 -4.32 2 1 0 26 249.766 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cycloheptyl-3-oxobutanamide N-cycloheptyl-3-oxobutanamide

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) 1.65 5.86 -15.72 1 3 0 46 197.278 3 ↓

Analogs

37790212
37790212
37790213
37790213
37790216
37790216
37790217
37790217
37790219
37790219

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[2-(2-methoxyphenyl)ethyl]acetamide 2-chloro-N-[2-(2-methoxyphenyl)e…

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) 1.84 4.27 -11.46 1 3 0 38 227.691 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-methyl-1H-benzimidazol-2-yl)ethanone 1-(1-methyl-1H-benzimidazol-2-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 210 0.72 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 86 0.76 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50468 Z50468 Giardia Intestinalis 86.1 0.76 Functional ≤ 10μM
Z50467 Z50467 Trichomonas Vaginalis 209.5 0.72 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) 1.50 5.57 -7.6 0 3 0 35 174.203 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-(2-fluorobenzyl)acetamide 2-chloro-N-(2-fluorobenzyl)aceta…

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) 1.54 4.16 -9.55 1 2 0 29 201.628 3 ↓

Analogs

34454672
34454672
34976916
34976916
34976921
34976921
34976923
34976923
34977117
34977117

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1H-indol-3-yl)-1-butanone 1-(1H-indol-3-yl)-1-butanone

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) 3.05 0.82 -13.68 1 2 0 32 187.242 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylthio)aniline 2-(ethylthio)aniline

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) 2.18 4.32 -3.31 2 1 0 26 153.25 2 ↓

Analogs

40166095
40166095

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-amino-1,3-thiazol-4-yl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine 5-[(2-amino-1,3-thiazol-4-yl)met…

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) 0.98 1.63 -12.54 3 5 0 77 227.318 3 ↓
Lo Low (pH 4.5-6) 0.98 1.91 -31.58 4 5 1 78 228.326 3 ↓

Analogs

37082297
37082297
5384370
5384370
5936406
5936406

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-ethylnicotinamide 2-chloro-N-ethylnicotinamide

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) 1.24 2.29 -12.3 1 3 0 42 184.626 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[2-(4-ethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine 5-[2-(4-ethylphenoxy)ethyl]-1,3,…

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) 2.64 -1.02 -8.47 2 4 0 61 249.339 5 ↓

Analogs

42199590
42199590

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(4-Methyl-1-piperidinyl)-2-oxoethoxy]-benzaldehyde 2-[2-(4-Methyl-1-piperidinyl)-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) 2.24 1.48 -14.66 0 4 0 46 261.321 4 ↓

Analogs

37008410
37008410
37008411
37008411
41711626
41711626
41711630
41711630

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-N-phenylbutanamide 2-bromo-N-phenylbutanamide

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) 2.72 -0.5 -7.61 1 2 0 29 242.116 3 ↓

Analogs

37008410
37008410
37008411
37008411
41711626
41711626
41711630
41711630

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-N-phenylbutanamide 2-bromo-N-phenylbutanamide

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) 2.72 -0.49 -7.52 1 2 0 29 242.116 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(chloromethyl)-5-ethyl-2-furamide 4-(chloromethyl)-5-ethyl-2-furamide

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) 1.31 2.14 -7.59 2 3 0 56 187.626 3 ↓

Analogs

11737156
11737156
37004151
37004151
37016176
37016176
37026772
37026772
37040103
37040103

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-(2,4-dimethylphenyl)benzamide 3-amino-N-(2,4-dimethylphenyl)be…

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) 2.71 -0.75 -9.88 3 3 0 55 240.306 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6-methyl-1,3-benzodioxol-5-yl)amine (6-methyl-1,3-benzodioxol-5-yl)a…

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) 1.69 1.79 -6.13 2 3 0 44 151.165 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Chloro-N-(5-methoxymethyl-[1,3,4]thiadiazol-2-yl)-acetamide 2-Chloro-N-(5-methoxymethyl-[1,3…

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) 0.12 1.38 -18.78 1 5 0 64 221.669 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(chloromethyl)-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine 6-(chloromethyl)-N-(3-methylphen…

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) 2.52 8.93 -7.13 3 5 0 77 249.705 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-furamide 5-bromo-2-furamide

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) 0.95 0.01 -5.36 2 3 0 56 189.996 1 ↓

Analogs

36722604
36722604
36888719
36888719
36888730
36888730
36888750
36888750
36888758
36888758

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-fluorobenzyl)thio]aniline 2-[(2-fluorobenzyl)thio]aniline

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) 3.52 -0.06 -5.62 2 1 0 26 233.311 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-tert-butyl-4-(chloromethyl)-2-furamide 5-tert-butyl-4-(chloromethyl)-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) 2.46 -0.31 -7.23 2 3 0 56 215.68 3 ↓

Analogs

36672307
36672307
37021909
37021909
42199594
42199594
42199596
42199596

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-oxo-2-(1-piperidinyl)ethoxy]benzaldehyde 2-[2-oxo-2-(1-piperidinyl)ethoxy…

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) 2.00 8.11 -19.67 0 4 0 47 247.294 4 ↓

Analogs

32100248
32100248
36979760
36979760
37056982
37056982
37086822
37086822
37090936
37090936

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(anilinomethyl)phenol 3-(anilinomethyl)phenol

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) 2.69 4.25 -4.6 2 2 0 32 199.253 3 ↓

Analogs

21808150
21808150
36722598
36722598
37037414
37037414

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chlorobenzyl)thio]aniline 2-[(2-chlorobenzyl)thio]aniline

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) 4.03 7.78 -4.79 2 1 0 26 249.766 3 ↓

Analogs

4079100
4079100

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide 2-chloro-N-(5-ethyl-1,3,4-thiadi…

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) 1.09 3.74 -15.15 1 4 0 55 219.697 3 ↓

Analogs

4079101
4079101

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide 2-chloro-N-(5-ethyl-1,3,4-thiadi…

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) 1.09 3.74 -15.13 1 4 0 55 219.697 3 ↓

Analogs

34938998
34938998
34938999
34938999

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-Bromopyridin-2-yl)-2-chloroacetamide N-(5-Bromopyridin-2-yl)-2-chloro…

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 4.32 -13.57 1 3 0 42 249.495 2 ↓
Lo Low (pH 4.5-6) 1.80 4.07 -33.15 2 3 1 43 250.503 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(isopropylthio)aniline 2-(isopropylthio)aniline

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) 2.55 -0.68 -3.18 2 1 0 26 167.277 2 ↓

Analogs

37012486
37012486
37012487
37012487
39899696
39899696
39899697
39899697

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-(4-methylphenyl)propanamide 2-chloro-N-(4-methylphenyl)propa…

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) 2.53 0.25 -8.43 1 2 0 29 197.665 2 ↓

Analogs

37012486
37012486
37012487
37012487
39899696
39899696
39899697
39899697

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-(4-methylphenyl)propanamide 2-chloro-N-(4-methylphenyl)propa…

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) 2.53 0.25 -8.45 1 2 0 29 197.665 2 ↓

Analogs

37093860
37093860
37093861
37093861
37093949
37093949
37094040
37094040

Draw Identity 99% 90% 80% 70%

Popular Name: (2-propoxyphenyl)methanol (2-propoxyphenyl)methanol

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) 2.16 -1 -4.57 1 2 0 29 166.22 4 ↓

Analogs

32100013
32100013
32100015
32100015
32108919
32108919
32108920
32108920
37790296
37790296

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-(4-methoxy-2-methylphenyl)propanamide 3-chloro-N-(4-methoxy-2-methylph…

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) 2.43 4.97 -8.34 1 3 0 38 227.691 4 ↓

Parameters Provided:

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

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.short_name LIKE 'chbrbb' AND ci.sub_id_fk IN (SELECT ci.sub_id_fk AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?catalog.name=chbrbb&filter.purchasability=purchasable

Embed Link to Results