UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[2,1-f]pyridazin-3-yl-1-piperidyl)methy (2R)-3-cyclobutyl-2-[(3S,4S)-3-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 2.99916252 0.32 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 2.99916252 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) 2.99 16.4 -102.89 2 7 1 79 506.646 8 ↓
Hi High (pH 8-9.5) 2.99 14.09 -47.14 1 7 0 78 505.638 8 ↓
Mid Mid (pH 6-8) 2.99 14.99 -67.58 1 7 0 78 505.638 8 ↓

Analogs

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Popular Name: N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[2,1-f]pyrida N-[4-[[4-(2-hydroxyethyl)piperaz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.27 Binding ≤ 10μM
Z80036-1-O BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other Other 1684 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 12 0.27 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 12 0.27 Binding ≤ 10μM
Z80036 Z80036 BaF3 (IL-3-dependent Pro-B-cells) 1.5 0.30 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) 3.61 10.55 -52.61 3 8 1 87 563.604 7 ↓
Mid Mid (pH 6-8) 3.61 9.45 -22.55 2 8 0 86 562.596 7 ↓
Mid Mid (pH 6-8) 3.61 11.78 -51.06 3 8 1 87 563.604 7 ↓

Analogs

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Popular Name: 3-(2-imidazo[2,1-f]pyridazin-3-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)p 3-(2-imidazo[2,1-f]pyridazin-3-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 31 0.28 Binding ≤ 10μM
Z80036-1-O BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other Other 4213 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 31 0.28 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 31 0.28 Binding ≤ 10μM
Z80036 Z80036 BaF3 (IL-3-dependent Pro-B-cells) 2.3 0.32 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) 3.84 13.98 -52.89 2 7 1 67 519.551 5 ↓
Hi High (pH 8-9.5) 3.84 11.61 -20.63 1 7 0 66 518.543 5 ↓

Analogs

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Popular Name: 3-(2-imidazo[2,1-f]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide 3-(2-imidazo[2,1-f]pyridazin-3-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.35 Binding ≤ 10μM
Z80036-1-O BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other Other 1132 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 19 0.35 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 19 0.35 Binding ≤ 10μM
Z80036 Z80036 BaF3 (IL-3-dependent Pro-B-cells) 10 0.36 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) 4.60 11.96 -24.42 1 5 0 59 420.394 3 ↓

Analogs

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Popular Name: N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[2,1-f]pyridazin-3-ylethynyl) N-[3-cyclopropyl-4-[(4-methylpip…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.31 Binding ≤ 10μM
Z80036-1-O BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other Other 4 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 5.3 0.30 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 5.3 0.30 Binding ≤ 10μM
Z80036 Z80036 BaF3 (IL-3-dependent Pro-B-cells) 1873 0.21 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) 3.70 14.33 -53.39 2 7 1 67 505.646 5 ↓
Hi High (pH 8-9.5) 3.70 11.94 -21.26 1 7 0 66 504.638 5 ↓

Analogs

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Popular Name: 3-(2-imidazo[2,1-f]pyridazin-3-ylethyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluorom 3-(2-imidazo[2,1-f]pyridazin-3-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.28 Binding ≤ 10μM
Z80036-1-O BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other Other 5998 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 19 0.28 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 19 0.28 Binding ≤ 10μM
Z80036 Z80036 BaF3 (IL-3-dependent Pro-B-cells) 295 0.23 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) 4.80 14.29 -49.3 2 7 1 67 537.61 8 ↓
Hi High (pH 8-9.5) 4.80 11.93 -17.6 1 7 0 66 536.602 8 ↓

Analogs

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Popular Name: 6-Chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazine 6-Chloro-2-(trifluoromethyl)imid…

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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) 2.73 4.76 -7.34 0 3 0 30 221.569 1 ↓

Analogs

34583159
34583159

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Popular Name: 6-Chloro-3-methylimidazo[1,2-b]pyridazine 6-Chloro-3-methylimidazo[1,2-b]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) 1.81 4.28 -7.66 0 3 0 30 167.599 0 ↓

Analogs

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Popular Name: 6-chloro-2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]imidazo[2,1-f]pyridazine 6-chloro-2-[[4-(3,4-dichlorophen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 360 0.36 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1200 0.33 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 190 0.38 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 190 0.38 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 190 0.38 Binding ≤ 10μM
DRD1-2-E Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1500 0.33 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.33 Binding ≤ 10μM
DRD4-4-E Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 670 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 190 0.38 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 190 0.38 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 190 0.38 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 670 0.35 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 1.3 0.50 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 360 0.36 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 190 0.38 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 190 0.38 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 190 0.38 Binding ≤ 10μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 1500 0.33 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1100 0.33 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 1500 0.33 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 1.3 0.50 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 360 0.36 Binding ≤ 10μM
5HT2A_PIG P50129 Serotonin 2a (5-HT2a) Receptor, Pig 1200 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) 4.51 10.4 -46.77 1 5 1 38 397.717 3 ↓
Mid Mid (pH 6-8) 4.51 8.2 -8.9 0 5 0 37 396.709 3 ↓

Analogs

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Popular Name: 2-[3-(7-methylimidazo[2,3-f]pyridazin-3-yl)phenyl]benzonitrile 2-[3-(7-methylimidazo[2,3-f]pyri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 13 0.46 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 13 0.46 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 19 0.45 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 13 0.46 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 13 0.46 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 13 0.46 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 19 0.45 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 13 0.46 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 13 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) 4.32 11.32 -15.07 0 4 0 54 310.36 2 ↓
Mid Mid (pH 6-8) 4.32 11.79 -40.2 1 4 1 55 311.368 2 ↓

Analogs

39702497
39702497
39702498
39702498
39702499
39702499
39702501
39702501
4251171
4251171

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Popular Name: N-cyclohexyl-2-[2-(4-methoxyphenyl)imidazo[2,1-f]pyridazin-6-yl]sulfanyl-acetamide N-cyclohexyl-2-[2-(4-methoxyphen…

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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) 4.25 9.21 -13.48 1 6 0 69 396.516 6 ↓

Analogs

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Popular Name: 6-iodoimidazo[2,1-f]pyridazin-2-amine 6-iodoimidazo[2,1-f]pyridazin-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) 1.60 3.08 -7.34 2 4 0 56 260.038 0 ↓

Analogs

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Popular Name: 6-phenylimidazo[2,1-f]pyridazin-2-amine 6-phenylimidazo[2,1-f]pyridazin-…

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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) 2.07 5.7 -10.66 2 4 0 56 210.24 1 ↓

Analogs

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Popular Name: 6-(3-pyridyl)imidazo[2,1-f]pyridazin-2-amine 6-(3-pyridyl)imidazo[2,1-f]pyrid…

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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) 1.00 3.92 -10.79 2 5 0 69 211.228 1 ↓
Lo Low (pH 4.5-6) 1.00 4.38 -48.93 3 5 1 70 212.236 1 ↓

Analogs

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Popular Name: N-cycloheptyl-6-methoxy-imidazo[2,1-f]pyridazine-2-carboxamide N-cycloheptyl-6-methoxy-imidazo[…

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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) 2.81 3.69 -9.82 1 6 0 69 288.351 3 ↓

Analogs

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Popular Name: 6-chloro-N-(m-tolylmethyl)imidazo[2,1-f]pyridazine-2-carboxamide 6-chloro-N-(m-tolylmethyl)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) 2.85 6.44 -9.49 1 5 0 59 300.749 3 ↓

Analogs

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Popular Name: 6-chloro-N-[(1S)-1-phenylethyl]imidazo[2,1-f]pyridazine-2-carboxamide 6-chloro-N-[(1S)-1-phenylethyl]i…

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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) 2.98 6.63 -9.75 1 5 0 59 300.749 3 ↓

Analogs

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Popular Name: 6-chloro-N-[(1R)-1-phenylethyl]imidazo[2,1-f]pyridazine-2-carboxamide 6-chloro-N-[(1R)-1-phenylethyl]i…

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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) 2.98 6.63 -9.76 1 5 0 59 300.749 3 ↓

Analogs

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Popular Name: 6-chloro-N-cycloheptyl-imidazo[2,1-f]pyridazine-2-carboxamide 6-chloro-N-cycloheptyl-imidazo[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) 3.44 5.92 -9.51 1 5 0 59 292.77 2 ↓

Analogs

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Popular Name: 6-chloro-N-(o-tolylmethyl)imidazo[2,1-f]pyridazine-2-carboxamide 6-chloro-N-(o-tolylmethyl)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) 2.82 6.57 -9.4 1 5 0 59 300.749 3 ↓

Analogs

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Popular Name: 6-chloro-N-(p-tolylmethyl)imidazo[2,1-f]pyridazine-2-carboxamide 6-chloro-N-(p-tolylmethyl)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) 2.87 6.45 -9.54 1 5 0 59 300.749 3 ↓

Analogs

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Popular Name: 6-chloro-N-(cyclohexylmethyl)imidazo[2,1-f]pyridazine-2-carboxamide 6-chloro-N-(cyclohexylmethyl)imi…

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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) 3.31 6.2 -8.96 1 5 0 59 292.77 3 ↓

Analogs

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Popular Name: N-[(E)-cinnamyl]-4-[6-(cyclopropylmethylamino)imidazo[2,1-f]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrr N-[(E)-cinnamyl]-4-[6-(cycloprop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 13 0.28 Binding ≤ 1μM
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 13 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) 4.82 15.79 -46.76 3 7 1 79 525.652 10 ↓
Mid Mid (pH 6-8) 4.82 14.58 -16.09 2 7 0 75 524.644 10 ↓

Analogs

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Popular Name: N/A N/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) 3.02 9.35 -16.59 0 6 0 61 340.39 3 ↓
Lo Low (pH 4.5-6) 3.02 9.78 -40.98 1 6 1 62 341.398 3 ↓

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[2,1-f]pyridazin-3-yl]-N-[[(2S,4R)-4- N-[(4-chlorophenyl)methyl]-4-[6-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 17 0.29 Binding ≤ 1μM
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 17 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) 4.55 14.79 -48.96 3 7 1 79 534.059 9 ↓
Mid Mid (pH 6-8) 4.55 14.64 -15.92 2 7 0 75 533.051 9 ↓

Analogs

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Popular Name: 6-iodoimidazo[2,1-f]pyridazine-2-carboxylic 6-iodoimidazo[2,1-f]pyridazine-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) 1.81 4.78 -52.69 0 5 -1 70 288.024 1 ↓

Analogs

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Popular Name: Ethyl 6-iodoimidazo[1,2-b]pyridazine-2-carboxylate Ethyl 6-iodoimidazo[1,2-b]pyrida…

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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) 2.44 5.76 -8.55 0 5 0 57 317.086 3 ↓

Analogs

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Popular Name: 6-Iodoimidazo[1,2-b]pyridazine 6-Iodoimidazo[1,2-b]pyridazine

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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) 2.00 4.25 -6.95 0 3 0 30 245.023 0 ↓

Analogs

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Popular Name: imidazo[1,2-b]pyridazine-3-carboxylic acid imidazo[1,2-b]pyridazine-3-carbo…

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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 3.79 -59.34 0 5 -1 70 162.128 1 ↓

Analogs

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Popular Name: 6-bromoimidazo[1,2-b]pyridazine 6-bromoimidazo[1,2-b]pyridazine

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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 3.82 -7.23 0 3 0 30 198.023 0 ↓

Parameters Provided:

ring.id = 13779
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 = 13779 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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