ZINC 12

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ZINC Item

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49544341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]methyl]cyclohexyl]ac 2-[1-[[[2-(3-oxo-6,7,8,9-tetrahy…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.43	8.27	-53.17	1	7	-1	104	374.461	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	6.29	-18.32	2	7	0	101	375.469	6	↓ MOL2 SDF SMILES Flexibase

49545089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]pentano (2S,3R)-3-methyl-2-[[2-(3-oxo-6,…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.33	7.12	-69.31	1	7	-1	104	334.396	6	↓ MOL2 SDF SMILES Flexibase

49545102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic 3-[[2-(3-oxo-6,7,8,9-tetrahydro-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.44	4.72	-59.27	1	7	-1	104	292.315	5	↓ MOL2 SDF SMILES Flexibase

49545215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]pentanoic (2S)-4-methyl-2-[[2-(3-oxo-6,7,8…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.35	7.27	-68.04	1	7	-1	104	334.396	6	↓ MOL2 SDF SMILES Flexibase

49546142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic (2S)-2-[[2-(3-oxo-6,7,8,9-tetrah…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.96	4.9	-53.63	1	7	-1	104	292.315	4	↓ MOL2 SDF SMILES Flexibase

49546290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-methylsulfanyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]bu (2S)-4-methylsulfanyl-2-[[2-(3-o…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.50	7.13	-67.09	1	7	-1	104	352.436	7	↓ MOL2 SDF SMILES Flexibase

49546476

Analogs

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Popular Name: (2S)-3-methyl-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]butanoic (2S)-3-methyl-2-[[2-(3-oxo-6,7,8…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.18	6.23	-68.31	1	7	-1	104	320.369	5	↓ MOL2 SDF SMILES Flexibase

49546928

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]hexanoic 6-[[2-(3-oxo-6,7,8,9-tetrahydro-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.72	7.08	-58.15	1	7	-1	104	334.396	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	5.1	-20.25	2	7	0	101	335.404	8	↓ MOL2 SDF SMILES Flexibase

49547060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-3-phenyl-propanoic (2S)-2-[[2-(3-oxo-6,7,8,9-tetrah…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.50	8.92	-69.01	1	7	-1	104	368.413	6	↓ MOL2 SDF SMILES Flexibase

49548084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]piperidine-4-carboxylic 1-[2-(3-oxo-6,7,8,9-tetrahydro-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.19	7.72	-57.21	0	7	-1	95	332.38	3	↓ MOL2 SDF SMILES Flexibase

49548551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]methyl]cyclohexanecarbo 4-[[[2-(3-oxo-6,7,8,9-tetrahydro…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	8.02	-59.7	1	7	-1	104	360.434	5	↓ MOL2 SDF SMILES Flexibase

49548810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]methyl]benzoic 4-[[[2-(3-oxo-6,7,8,9-tetrahydro…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	7.63	-59.22	1	7	-1	104	354.386	5	↓ MOL2 SDF SMILES Flexibase

49548886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]butanoic 4-[[2-(3-oxo-6,7,8,9-tetrahydro-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.71	5.52	-55.8	1	7	-1	104	306.342	6	↓ MOL2 SDF SMILES Flexibase

49549172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetyl]amino]acetic 2-[[2-[[2-(3-oxo-6,7,8,9-tetrahy…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.14	2.57	-51.33	2	9	-1	133	335.34	6	↓ MOL2 SDF SMILES Flexibase

49549707

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]piperidine-3-carboxylic (3S)-1-[2-(3-oxo-6,7,8,9-tetrahy…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.19	7.69	-64.46	0	7	-1	95	332.38	3	↓ MOL2 SDF SMILES Flexibase

49549709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]piperidine-3-carboxylic (3R)-1-[2-(3-oxo-6,7,8,9-tetrahy…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.19	7.64	-63.21	0	7	-1	95	332.38	3	↓ MOL2 SDF SMILES Flexibase

49549992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]acetic 2-[[2-(3-oxo-6,7,8,9-tetrahydro-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.74	4.08	-51.87	1	7	-1	104	278.288	4	↓ MOL2 SDF SMILES Flexibase

49550403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]-2-phenyl-acetic (2R)-2-[[2-(3-oxo-6,7,8,9-tetrah…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.75	7.99	-66.03	1	7	-1	104	354.386	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 582661
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 = 582661 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=582661&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "582661"        

    });
</script>

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SQL Query Was

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