UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36350566
36350566
36350567
36350567
36350568
36350568

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-dimethylamino-2-(3-methoxyphenyl)ethyl]-3-(1H-indol-3-yl)propanamide N-[(2S)-2-dimethylamino-2-(3-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) 3.54 9.17 -52.06 3 5 1 59 366.485 8 ↓
Hi High (pH 8-9.5) 3.54 6.82 -14.14 2 5 0 57 365.477 8 ↓

Analogs

36350566
36350566
36350567
36350567
36350568
36350568

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-dimethylamino-2-(3-methoxyphenyl)ethyl]-3-(1H-indol-3-yl)propanamide N-[(2R)-2-dimethylamino-2-(3-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) 3.54 9.21 -50.33 3 5 1 59 366.485 8 ↓
Hi High (pH 8-9.5) 3.54 6.86 -13.18 2 5 0 57 365.477 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-1-(1H-indol-3-ylmethyl)-2-oxo-2-(phenethylamino)ethyl]carbamoyloxy]acetic 2-[[(1S)-1-(1H-indol-3-ylmethyl)…

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) 4.07 6.61 -62.51 3 8 -1 123 408.434 10 ↓

Analogs

29569159
29569159
29571011
29571011

Draw Identity 99% 90% 80% 70%

Popular Name: isobutyl isobutyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMBR-1-E Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4300 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NMBR_HUMAN P28336 Neuromedin B Receptor, Human 4300 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) 5.95 8.64 -15.96 3 6 0 83 407.514 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-acetamido-N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1H-indol-3-yl)propanamide (2S)-2-acetamido-N-[(2R)-2-(dime…

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) 2.17 8.54 -54.69 4 7 1 88 423.537 9 ↓
Mid Mid (pH 6-8) 2.17 5.99 -19.05 3 7 0 86 422.529 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-acetamido-N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1H-indol-3-yl)propanamide (2R)-2-acetamido-N-[(2R)-2-(dime…

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) 2.17 8.94 -50.23 4 7 1 88 423.537 9 ↓
Mid Mid (pH 6-8) 2.17 6.4 -16.18 3 7 0 86 422.529 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-acetamido-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1H-indol-3-yl)propanamide (2S)-2-acetamido-N-[(2S)-2-(dime…

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) 2.17 8.56 -54.54 4 7 1 88 423.537 9 ↓
Mid Mid (pH 6-8) 2.17 6.48 -20.25 3 7 0 86 422.529 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-acetamido-N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1H-indol-3-yl)propanamide (2R)-2-acetamido-N-[(2S)-2-(dime…

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) 2.17 8.95 -52.24 4 7 1 88 423.537 9 ↓
Mid Mid (pH 6-8) 2.17 6.89 -17.84 3 7 0 86 422.529 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-2-[[(1S)-1-benzyl-2-(tert-butylamino)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo- (2S)-N-[(1S)-2-[[(1S)-1-benzyl-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) 3.08 9.78 -48.31 10 12 1 196 647.845 17 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-2-[[(1S)-1-benzyl-2-(tert-butylamino)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo- (2S)-N-[(1S)-2-[[(1S)-1-benzyl-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) 2.17 9.2 -47.92 10 12 1 196 633.818 17 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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) 3.56 5.45 -47.69 11 13 1 219 607.736 17 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-2-[[(1S)-1-benzyl-2-(isobutylamino)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-et (2S)-N-[(1S)-2-[[(1S)-1-benzyl-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) 2.10 8.87 -46.96 10 12 1 196 633.818 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-2-[[(1S)-1-benzyl-2-(isobutylamino)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-et (2S)-N-[(1S)-2-[[(1S)-1-benzyl-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) 2.63 9.89 -46.37 10 12 1 196 647.845 19 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyano-3-(6-fluoro-1H-indol-3-yl)-N-phenethyl-propanamide (2S)-2-cyano-3-(6-fluoro-1H-indo…

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) 3.47 9.19 -11.2 2 4 0 69 335.382 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyano-3-(6-fluoro-1H-indol-3-yl)-N-phenethyl-propanamide (2R)-2-cyano-3-(6-fluoro-1H-indo…

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) 3.47 9.02 -14.71 2 4 0 69 335.382 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-N-phenethyl-propanamide (2S)-2-cyano-3-(5-methoxy-1H-ind…

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) 3.37 8.4 -11.52 2 5 0 78 347.418 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-N-phenethyl-propanamide (2R)-2-cyano-3-(5-methoxy-1H-ind…

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) 3.37 8.23 -17.58 2 5 0 78 347.418 7 ↓

Parameters Provided:

ring.id = 53447
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 = 53447 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=53447&filter.purchasability=annotated

Embed Link to Results