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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: 2-Nitrofluorenone 2-Nitrofluorenone

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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) 3.16 9.32 -17.15 0 4 0 63 225.203 1 ↓

Analogs

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Popular Name: 2-(2-thienyl)-N-BLAHyl-acetamide 2-(2-thienyl)-N-BLAHyl-acetamide

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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) 5.06 10.46 -19.35 1 3 0 42 348.452 3 ↓

Analogs

9504474
9504474

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,4,6-trimethylphenyl)-N-BLAHyl-acetamide 2-(2,4,6-trimethylphenyl)-N-BLAH…

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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) 6.36 13.09 -18.63 1 3 0 42 384.504 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethylphenyl)-2-BLAHylsulfanyl-acetamide N-(2,4-dimethylphenyl)-2-BLAHyls…

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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) 5.43 11.04 -18.21 1 5 0 68 398.491 4 ↓

Analogs

36635157
36635157

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2,6-dimethylphenyl)-2-BLAHylsulfanyl-propanamide (2R)-N-(2,6-dimethylphenyl)-2-BL…

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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) 4.83 12.1 -17.73 1 5 0 68 412.518 4 ↓

Analogs

36635156
36635156

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2,6-dimethylphenyl)-2-BLAHylsulfanyl-propanamide (2S)-N-(2,6-dimethylphenyl)-2-BL…

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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) 4.83 11.76 -17.3 1 5 0 68 412.518 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridylmethylsulfanylBLAH 3-pyridylmethylsulfanylBLAH

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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) 4.16 9.46 -15.51 0 4 0 52 328.4 3 ↓

Analogs

10697502
10697502
10701308
10701308

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-isopropylphenyl)-N-BLAHyl-acetamide 2-(4-isopropylphenyl)-N-BLAHyl-a…

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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) 6.67 13.28 -18.58 1 3 0 42 384.504 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,7-trimethylazulene 1,2,7-trimethylazulene

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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) 4.35 8.69 -5.85 0 0 0 0 170.255 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 13(2)-carboxypyropheophorbide a 13(2)-carboxypyropheophorbide a

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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) 7.24 15.82 -123.38 4 9 -1 159 577.661 6 ↓
Lo Low (pH 4.5-6) 7.24 13.84 -58.85 5 9 0 156 578.669 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene 3-(trifluoromethyl)bicyclo[3.1.0…

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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) 2.60 5.91 -9.14 0 0 0 0 144.095 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-tert-butyl-3-chloro-phenyl)-2-ethyl-azulene 4-(4-tert-butyl-3-chloro-phenyl)…

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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) 8.07 14.16 -5.49 0 0 0 0 322.879 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BLAH BLAH

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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) 2.10 3.61 -6.76 0 2 0 24 132.118 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-6-azabicyclo[3.1.0]hexa-1,3,5-triene 3-methyl-6-azabicyclo[3.1.0]hexa…

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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) 1.81 3.14 -7.55 0 1 0 14 91.113 0 ↓
Lo Low (pH 4.5-6) 1.81 3.53 -27.12 1 1 1 15 92.121 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-6-azabicyclo[3.1.0]hexa-1(6),2,4-triene 3-chloro-6-azabicyclo[3.1.0]hexa…

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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) 2.04 2.98 -3.97 0 1 0 14 111.531 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-methylsulfonyl-N-BLAHyl-piperidine-2-carboxamide (2R)-1-methylsulfonyl-N-BLAHyl-p…

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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) 3.66 8.04 -20.43 1 6 0 79 413.524 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-methylsulfonyl-N-BLAHyl-piperidine-2-carboxamide (2S)-1-methylsulfonyl-N-BLAHyl-p…

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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) 3.66 8.41 -23.22 1 6 0 79 413.524 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methylpiperazin-1-yl)BLAH (4-methylpiperazin-1-yl)BLAH

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 640 0.38 Binding ≤ 10μM
5HT3A-2-E Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
SC6A4-2-E Serotonin Transporter (cluster #2 Of 4), Eukaryotic Eukaryotes 1600 0.35 Binding ≤ 10μM
Z80334-1-O NG108-15 (Neuroblastoma-glioma Hybrid Cells) (cluster #1 Of 1), Other Other 12 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 640 0.38 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 1.8 0.53 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 1.8 0.53 Binding ≤ 1μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 640 0.38 Binding ≤ 10μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 1.8 0.53 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 1.8 0.53 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 1600 0.35 Binding ≤ 10μM
Z80334 Z80334 NG108-15 (Neuroblastoma-glioma Hybrid Cells) 12 0.48 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) 4.24 10.74 -42.73 1 3 1 21 302.401 1 ↓
Hi High (pH 8-9.5) 4.24 8.26 -9.33 0 3 0 19 301.393 1 ↓
Mid Mid (pH 6-8) 4.24 8.53 -28.55 1 3 1 21 302.401 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butyl butyl

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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) 5.44 15.09 -40.82 1 5 1 47 402.518 6 ↓
Mid Mid (pH 6-8) 5.44 12.72 -12.53 0 5 0 46 401.51 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methylpiperazin-1-yl)-N,N-dipropyl-BLAHcarboxamide (4-methylpiperazin-1-yl)-N,N-dip…

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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) 4.89 14.74 -42.5 1 5 1 41 429.588 6 ↓
Mid Mid (pH 6-8) 4.89 12.38 -13.4 0 5 0 40 428.58 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BLAH BLAH

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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) 6.60 -0.94 -20.55 0 2 0 25 328.374 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,1'-(3,9-Fluoranthenediyl)bis(2-(dimethylamino)ethanone) dihydrochloride hydrate; Ethanone, 1,1'-(3,9-fluoranthenediyl)bis(2-(dimethylamino)-, dihydrochloride, hydrate; LS-67433; RMI 11645 DA 1,1'-(3,9-Fluoranthenediyl)bis(2…

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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) 3.86 14.29 -91.97 2 4 2 43 374.484 6 ↓
Hi High (pH 8-9.5) 3.86 11.83 -50.9 1 4 1 42 373.476 6 ↓
Hi High (pH 8-9.5) 3.86 11.83 -50.62 1 4 1 42 373.476 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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) 1.42 0.56 -36.63 3 12 0 155 533.578 17 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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) 2.10 1.31 -23.94 2 10 0 128 485.537 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methyl-azulen-1-yl]methylene]-1H-pyrrolo[2,3-b]pyridin-2-one (3Z)-3-[[4-[3-(dimethylamino)pro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1460 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 1460 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) 4.08 11.95 -56.47 2 5 1 59 388.491 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-5-fluoro-3-[[3-methyl-4-(3-morpholinopropoxy)azulen-1-yl]methylene]-1H-pyrrolo[2,3-b]pyridin-2- (3Z)-5-fluoro-3-[[3-methyl-4-(3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 90 0.30 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 90 0.30 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) 3.26 9.21 -18.59 1 6 0 67 447.51 6 ↓
Mid Mid (pH 6-8) 3.26 11.48 -56.96 2 6 1 69 448.518 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-[(3-methylazulen-1-yl)methylene]indolin-2-one (3E)-3-[(3-methylazulen-1-yl)met…

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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) 4.67 9.71 -13.34 1 2 0 33 285.346 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-[[4-[3-(dimethylamino)propoxy]-3-methyl-azulen-1-yl]methylene]-7-fluoro-indolin-2-one (3E)-3-[[4-[3-(dimethylamino)pro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 177 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 177 0.32 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 177 0.32 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) 5.09 12.4 -55.56 2 4 1 47 405.493 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-3-[[4-[2-[4-(dimethylamino)-1-piperidyl]ethoxy]-3-methyl-azulen-1-yl]methylene]-5-fluoro-indoli (3Z)-3-[[4-[2-[4-(dimethylamino)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 18 0.31 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 18 0.31 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) 4.29 12.71 -47.04 2 5 1 50 474.6 6 ↓
Lo Low (pH 4.5-6) 4.29 15.04 -118.75 3 5 2 51 475.608 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-3-(azulen-1-ylmethylene)-5-fluoro-indolin-2-one (3Z)-3-(azulen-1-ylmethylene)-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) 3.46 9.55 -14.47 1 2 0 33 289.309 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-5-fluoro-3-[[3-methyl-4-(2-morpholinoethoxy)azulen-1-yl]methylene]indolin-2-one (3Z)-5-fluoro-3-[[3-methyl-4-(2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 19 0.34 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 19 0.34 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) 3.72 9.26 -18.53 1 5 0 55 432.495 5 ↓
Mid Mid (pH 6-8) 3.72 11.61 -53.64 2 5 1 56 433.503 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methyl-azulen-1-yl]methylene]-4,5-difluoro-indolin-2-one (3Z)-3-[[4-[3-(dimethylamino)pro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 5 0.37 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 5 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) 5.21 12.79 -54.35 2 4 1 47 423.483 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-3-[[4-[3-(diethylamino)propoxy]-3-methyl-azulen-1-yl]methylene]-4,5-difluoro-indolin-2-one (3Z)-3-[[4-[3-(diethylamino)prop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 14 0.33 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 14 0.33 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) 5.96 14.14 -52.78 2 4 1 47 451.537 8 ↓

Analogs

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Popular Name: (3Z)-4,5-difluoro-3-[[3-methyl-4-(3-morpholinopropoxy)azulen-1-yl]methylene]indolin-2-one (3Z)-4,5-difluoro-3-[[3-methyl-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 12 0.33 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 12 0.33 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) 5.05 9.98 -18.62 1 5 0 55 464.512 6 ↓
Mid Mid (pH 6-8) 5.05 12.25 -57.36 2 5 1 56 465.52 6 ↓

Analogs

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Popular Name: (3Z)-3-(azulen-1-ylmethylene)-N,N-dimethyl-2-oxo-indoline-5-sulfonamide (3Z)-3-(azulen-1-ylmethylene)-N,…

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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) 3.58 7.47 -19.25 1 5 0 70 378.453 3 ↓

Analogs

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Popular Name: (3Z)-5-fluoro-3-[[3-methyl-4-(3-morpholinopropoxy)azulen-1-yl]methylene]indolin-2-one (3Z)-5-fluoro-3-[[3-methyl-4-(3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 224 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 224 0.28 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 224 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) 3.99 9.97 -18.21 1 5 0 55 446.522 6 ↓
Mid Mid (pH 6-8) 3.99 12.24 -56.3 2 5 1 56 447.53 6 ↓

Analogs

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Popular Name: (3Z)-3-(azulen-1-ylmethylene)-5-bromo-indolin-2-one (3Z)-3-(azulen-1-ylmethylene)-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) 5.08 10.1 -13.96 1 2 0 33 350.215 1 ↓

Analogs

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Popular Name: (3Z)-3-(azulen-1-ylmethylene)-5-methyl-indolin-2-one (3Z)-3-(azulen-1-ylmethylene)-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) 4.71 10.15 -15.68 1 2 0 33 285.346 1 ↓

Analogs

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Popular Name: (3Z)-4,5-difluoro-3-[[3-methyl-4-[3-(1-piperidyl)propoxy]azulen-1-yl]methylene]indolin-2-one (3Z)-4,5-difluoro-3-[[3-methyl-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 17 0.32 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 17 0.32 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) 6.12 14.66 -54.35 2 4 1 47 463.548 6 ↓

Analogs

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Popular Name: (3Z)-3-[(3-methylazulen-1-yl)methylene]indolin-2-one (3Z)-3-[(3-methylazulen-1-yl)met…

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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) 4.67 10.07 -15.97 1 2 0 33 285.346 1 ↓

Analogs

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Popular Name: (3Z)-5-bromo-3-[[3-methyl-4-(3-morpholinopropoxy)azulen-1-yl]methylene]-1H-pyrrolo[2,3-b]pyridin-2-o (3Z)-5-bromo-3-[[3-methyl-4-(3-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 86 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 86 0.30 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 86 0.30 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) 4.88 9.74 -18.23 1 6 0 67 508.416 6 ↓
Mid Mid (pH 6-8) 4.88 12 -56.54 2 6 1 69 509.424 6 ↓

Analogs

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Popular Name: (3E)-3-[[4-[3-(dimethylamino)propoxy]-3-methyl-azulen-1-yl]methylene]-6-fluoro-indolin-2-one (3E)-3-[[4-[3-(dimethylamino)pro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 742 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 742 0.29 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 742 0.29 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) 5.12 12.42 -52.87 2 4 1 47 405.493 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-3-[[4-[3-(diethylamino)propoxy]-3-methyl-azulen-1-yl]methylene]-5-fluoro-indolin-2-one (3Z)-3-[[4-[3-(diethylamino)prop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 39 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 39 0.32 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 39 0.32 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) 4.89 14.14 -51.73 2 4 1 47 433.547 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-5-fluoro-3-[(3-fluoroazulen-1-yl)methylene]indolin-2-one (3Z)-5-fluoro-3-[(3-fluoroazulen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 23 0.46 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 23 0.46 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) 3.55 9.62 -18.07 1 2 0 33 307.299 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-3-(azulen-1-ylmethylene)indolin-2-one (3Z)-3-(azulen-1-ylmethylene)ind…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 470 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 470 0.42 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 470 0.42 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) 4.29 9.49 -15.94 1 2 0 33 271.319 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(azulen-1-ylmethyl)piperazin-1-yl]pyrimidine 2-[4-(azulen-1-ylmethyl)piperazi…

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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) 3.20 10.34 -9.9 0 4 0 32 304.397 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azulen-1-ylmethyl)-4-(2-methoxyphenyl)piperazine 1-(azulen-1-ylmethyl)-4-(2-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) 4.50 9.91 -7.91 0 3 0 16 332.447 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azulen-1-ylmethyl)-4-(4-fluorophenyl)piperazine 1-(azulen-1-ylmethyl)-4-(4-fluor…

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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) 4.65 10.16 -7.59 0 2 0 6 320.411 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methylphenoxy)-8-oxo-acenaphthyleno[1,2-b]pyrrole-9-carbonitrile 3-(4-methylphenoxy)-8-oxo-acenap…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 445 0.34 Binding ≤ 10μM
MCL1-1-E Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1915 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 445 0.34 Binding ≤ 1μM
MCL1_HUMAN Q07820 Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human 174 0.36 Binding ≤ 1μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 445 0.34 Binding ≤ 10μM
MCL1_HUMAN Q07820 Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human 174 0.36 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) 5.10 10.39 -34.77 1 4 1 64 337.358 2 ↓

Analogs

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Popular Name: 8-oxo-3-(4-phenylphenoxy)acenaphthyleno[1,2-b]pyrrole-9-carbonitrile 8-oxo-3-(4-phenylphenoxy)acenaph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 278 0.30 Binding ≤ 10μM
MCL1-1-E Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1281 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 278 0.30 Binding ≤ 1μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 278 0.30 Binding ≤ 10μM
MCL1_HUMAN Q07820 Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human 1281 0.27 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) 6.45 13.13 -36.83 1 4 1 64 399.429 3 ↓

Parameters Provided:

ring.id = 76286
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 = 76286 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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