Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_rtjakm86528b0lavas4r6g32s7, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-N3-(cyclopropylmethyl)-N3-ethyl-N4-propyl-chromane-3,4-diamine (3R,4R)-N3-(cyclopropylmethyl)-N…

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) 3.69 7.81 -34.07 2 3 1 29 289.443 7 ↓
Hi High (pH 8-9.5) 3.69 6.96 -2.57 1 3 0 24 288.435 7 ↓
Mid Mid (pH 6-8) 3.69 8.47 -35.78 2 3 1 26 289.443 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-N3-(cyclopropylmethyl)-N3-ethyl-N4-propyl-chromane-3,4-diamine (3R,4S)-N3-(cyclopropylmethyl)-N…

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) 3.69 7.09 -34.45 2 3 1 29 289.443 7 ↓
Hi High (pH 8-9.5) 3.69 6.75 -1.93 1 3 0 24 288.435 7 ↓
Mid Mid (pH 6-8) 3.69 9.3 -118.27 3 3 2 30 290.451 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-N3-(cyclopropylmethyl)-N3-ethyl-N4-propyl-chromane-3,4-diamine (3S,4R)-N3-(cyclopropylmethyl)-N…

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) 3.69 6.99 -35.95 2 3 1 29 289.443 7 ↓
Hi High (pH 8-9.5) 3.69 7.6 -1.8 1 3 0 24 288.435 7 ↓
Mid Mid (pH 6-8) 3.69 8.91 -117.2 3 3 2 30 290.451 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-N3-(cyclopropylmethyl)-N3-ethyl-N4-propyl-chromane-3,4-diamine (3S,4S)-N3-(cyclopropylmethyl)-N…

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) 3.69 7.67 -34.4 2 3 1 29 289.443 7 ↓
Hi High (pH 8-9.5) 3.69 6.38 -1.87 1 3 0 24 288.435 7 ↓
Mid Mid (pH 6-8) 3.69 9.48 -118.12 3 3 2 30 290.451 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-N3-(cyclopropylmethyl)-N3,N4-diethyl-chromane-3,4-diamine (3R,4R)-N3-(cyclopropylmethyl)-N…

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) 3.19 7.72 -35.52 2 3 1 26 275.416 6 ↓
Hi High (pH 8-9.5) 3.19 6.19 -2.62 1 3 0 24 274.408 6 ↓
Mid Mid (pH 6-8) 3.19 8.71 -116.08 3 3 2 30 276.424 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-N3-(cyclopropylmethyl)-N3,N4-diethyl-chromane-3,4-diamine (3R,4S)-N3-(cyclopropylmethyl)-N…

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) 3.19 8.18 -33.01 2 3 1 26 275.416 6 ↓
Hi High (pH 8-9.5) 3.19 6.65 -2.84 1 3 0 24 274.408 6 ↓
Mid Mid (pH 6-8) 3.19 8.12 -114.23 3 3 2 30 276.424 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-N3-(cyclopropylmethyl)-N3,N4-diethyl-chromane-3,4-diamine (3S,4R)-N3-(cyclopropylmethyl)-N…

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) 3.19 8.2 -33.21 2 3 1 26 275.416 6 ↓
Hi High (pH 8-9.5) 3.19 6.57 -1.85 1 3 0 24 274.408 6 ↓
Mid Mid (pH 6-8) 3.19 8.48 -35.82 2 3 1 29 275.416 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-N3-(cyclopropylmethyl)-N3,N4-diethyl-chromane-3,4-diamine (3S,4S)-N3-(cyclopropylmethyl)-N…

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) 3.19 7.77 -31.92 2 3 1 26 275.416 6 ↓
Hi High (pH 8-9.5) 3.19 6.6 -1.84 1 3 0 24 274.408 6 ↓
Mid Mid (pH 6-8) 3.19 8.76 -115.19 3 3 2 30 276.424 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-N3-(cyclopropylmethyl)-N3-ethyl-chromane-3,4-diamine (3S,4S)-N3-(cyclopropylmethyl)-N…

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) 0.56 4.23 -41.92 3 3 1 40 247.362 4 ↓
Mid Mid (pH 6-8) 0.56 4.05 -2.85 2 3 0 38 246.354 4 ↓
Mid Mid (pH 6-8) 0.56 6.02 -34.66 3 3 1 40 247.362 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-N3-(cyclopropylmethyl)-N3-ethyl-chromane-3,4-diamine (3R,4S)-N3-(cyclopropylmethyl)-N…

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) 0.56 4.27 -44.52 3 3 1 40 247.362 4 ↓
Mid Mid (pH 6-8) 0.56 6.25 -125.45 4 3 2 41 248.37 4 ↓
Mid Mid (pH 6-8) 0.56 5.94 -36.26 3 3 1 40 247.362 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-N3-(cyclopropylmethyl)-N3-ethyl-N4-methyl-chromane-3,4-diamine (3S,4S)-N3-(cyclopropylmethyl)-N…

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) 2.81 6.76 -35.56 2 3 1 26 261.389 5 ↓
Hi High (pH 8-9.5) 2.81 5.49 -2.92 1 3 0 24 260.381 5 ↓
Mid Mid (pH 6-8) 2.81 6.52 -34.31 2 3 1 29 261.389 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-N3-(cyclopropylmethyl)-N3-ethyl-N4-methyl-chromane-3,4-diamine (3R,4S)-N3-(cyclopropylmethyl)-N…

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) 2.81 6.35 -32.48 2 3 1 26 261.389 5 ↓
Hi High (pH 8-9.5) 2.81 5.81 -2.03 1 3 0 24 260.381 5 ↓
Mid Mid (pH 6-8) 2.81 7.72 -37.74 2 3 1 29 261.389 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-[cyclopropylmethyl(ethyl)amino]chroman-4-ol (3R,4S)-3-[cyclopropylmethyl(eth…

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) 2.26 5.62 -33.64 2 3 1 34 248.346 4 ↓
Hi High (pH 8-9.5) 2.26 3.94 -3.71 1 3 0 33 247.338 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-[cyclopropylmethyl(ethyl)amino]chroman-4-ol (3S,4S)-3-[cyclopropylmethyl(eth…

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) 2.26 5.97 -35.84 2 3 1 34 248.346 4 ↓
Hi High (pH 8-9.5) 2.26 3.8 -4.18 1 3 0 33 247.338 4 ↓

Parameters Provided:

ring.id = 325098
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 = 325098 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=325098&filter.purchasability=annotated

Embed Link to Results