ZINC 12

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ZINC Item

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35638987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-4-(4-fluorobenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(p- [(3S)-4-(4-fluorobenzoyl)-3-(4-m…

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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)	1.63	7.86	-18.09	0	8	0	73	508.594	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	10.2	-66.32	1	8	1	75	509.602	3	↓ MOL2 SDF SMILES Flexibase

35638989

Analogs

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Popular Name: [(3R)-4-(4-fluorobenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(p- [(3R)-4-(4-fluorobenzoyl)-3-(4-m…

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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)	1.63	7.4	-15.46	0	8	0	73	508.594	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	9.74	-64.12	1	8	1	75	509.602	3	↓ MOL2 SDF SMILES Flexibase

35639020

Analogs

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Popular Name: [(3S)-8-(2-fluorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazi [(3S)-8-(2-fluorobenzoyl)-4-(4-f…

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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)	1.30	7.31	-18.9	0	8	0	73	512.557	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	9.67	-67.1	1	8	1	75	513.565	3	↓ MOL2 SDF SMILES Flexibase

35639022

Analogs

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Popular Name: [(3R)-8-(2-fluorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazi [(3R)-8-(2-fluorobenzoyl)-4-(4-f…

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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)	1.30	6.74	-18.7	0	8	0	73	512.557	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	9.11	-67.34	1	8	1	75	513.565	3	↓ MOL2 SDF SMILES Flexibase

35639075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-4-(4-fluorobenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(o- [(3S)-4-(4-fluorobenzoyl)-3-(4-m…

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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)	1.58	7.75	-15.97	0	8	0	73	508.594	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	10.1	-63.81	1	8	1	75	509.602	3	↓ MOL2 SDF SMILES Flexibase

35639077

Analogs

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Popular Name: [(3R)-4-(4-fluorobenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(o- [(3R)-4-(4-fluorobenzoyl)-3-(4-m…

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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)	1.58	7.44	-15.19	0	8	0	73	508.594	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	9.8	-63.48	1	8	1	75	509.602	3	↓ MOL2 SDF SMILES Flexibase

35639082

Analogs

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Popular Name: [(3S)-4-(4-fluorobenzoyl)-8-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperaz [(3S)-4-(4-fluorobenzoyl)-8-(3-m…

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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)	1.22	6.49	-18.17	0	9	0	83	524.593	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	8.85	-66.01	1	9	1	84	525.601	4	↓ MOL2 SDF SMILES Flexibase

35639084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-4-(4-fluorobenzoyl)-8-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperaz [(3R)-4-(4-fluorobenzoyl)-8-(3-m…

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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)	1.22	5.93	-16.94	0	9	0	83	524.593	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	8.31	-65.21	1	9	1	84	525.601	4	↓ MOL2 SDF SMILES Flexibase

35639237

Analogs

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Popular Name: [(3S)-8-(2-fluorobenzoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperaz [(3S)-8-(2-fluorobenzoyl)-4-(4-m…

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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	6.56	-19.73	0	9	0	83	524.593	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	8.91	-66.49	1	9	1	84	525.601	4	↓ MOL2 SDF SMILES Flexibase

35639239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-8-(2-fluorobenzoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperaz [(3R)-8-(2-fluorobenzoyl)-4-(4-m…

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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	5.99	-19.67	0	9	0	83	524.593	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	8.35	-66.57	1	9	1	84	525.601	4	↓ MOL2 SDF SMILES Flexibase

35639253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-8-(3-fluorobenzoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperaz [(3S)-8-(3-fluorobenzoyl)-4-(4-m…

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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)	1.22	6.55	-19.02	0	9	0	83	524.593	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	8.9	-66.17	1	9	1	84	525.601	4	↓ MOL2 SDF SMILES Flexibase

35639255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-8-(3-fluorobenzoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperaz [(3R)-8-(3-fluorobenzoyl)-4-(4-m…

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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)	1.22	5.97	-16.62	0	9	0	83	524.593	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	8.34	-63.74	1	9	1	84	525.601	4	↓ MOL2 SDF SMILES Flexibase

35639303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-4-(4-methoxybenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(m [(3S)-4-(4-methoxybenzoyl)-3-(4-…

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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)	1.50	7.08	-19.01	0	9	0	83	520.63	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	9.44	-65.59	1	9	1	84	521.638	4	↓ MOL2 SDF SMILES Flexibase

35639305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-4-(4-methoxybenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(m [(3R)-4-(4-methoxybenzoyl)-3-(4-…

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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)	1.50	6.63	-16.64	0	9	0	83	520.63	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	8.98	-63.51	1	9	1	84	521.638	4	↓ MOL2 SDF SMILES Flexibase

35639410

Analogs

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Popular Name: 1-[4-[(3S)-4-benzoyl-8-(2-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]e 1-[4-[(3S)-4-benzoyl-8-(2-fluoro…

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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	8.16	-24.63	0	9	0	90	522.577	3	↓ MOL2 SDF SMILES Flexibase

35639412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(3R)-4-benzoyl-8-(2-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]e 1-[4-[(3R)-4-benzoyl-8-(2-fluoro…

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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	8.6	-24.95	0	9	0	90	522.577	3	↓ MOL2 SDF SMILES Flexibase

35639414

Analogs

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Popular Name: [(3S)-4-benzoyl-8-(2-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)met [(3S)-4-benzoyl-8-(2-fluorobenzo…

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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	7.24	-19.54	0	8	0	73	494.567	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	9.59	-68.13	1	8	1	75	495.575	3	↓ MOL2 SDF SMILES Flexibase

35639416

Analogs

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Popular Name: [(3R)-4-benzoyl-8-(2-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)met [(3R)-4-benzoyl-8-(2-fluorobenzo…

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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	6.68	-19.09	0	8	0	73	494.567	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	9.05	-68.72	1	8	1	75	495.575	3	↓ MOL2 SDF SMILES Flexibase

35639565

Analogs

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Popular Name: [(3S)-4-benzoyl-8-(2,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl [(3S)-4-benzoyl-8-(2,4-difluorob…

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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)	1.27	7.31	-16.44	0	8	0	73	512.557	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	9.65	-65.05	1	8	1	75	513.565	3	↓ MOL2 SDF SMILES Flexibase

35639567

Analogs

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Popular Name: [(3R)-4-benzoyl-8-(2,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl [(3R)-4-benzoyl-8-(2,4-difluorob…

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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)	1.27	6.75	-16.02	0	8	0	73	512.557	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	9.11	-65.63	1	8	1	75	513.565	3	↓ MOL2 SDF SMILES Flexibase

35639625

Analogs

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Popular Name: [(3S)-4-(3-methylbenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(p- [(3S)-4-(3-methylbenzoyl)-3-(4-m…

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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)	1.89	8.46	-19.03	0	8	0	73	504.631	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	10.81	-67.75	1	8	1	75	505.639	3	↓ MOL2 SDF SMILES Flexibase

35639627

Analogs

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Popular Name: [(3R)-4-(3-methylbenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(p- [(3R)-4-(3-methylbenzoyl)-3-(4-m…

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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)	1.89	7.98	-16.02	0	8	0	73	504.631	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	10.34	-65.8	1	8	1	75	505.639	3	↓ MOL2 SDF SMILES Flexibase

35639888

Analogs

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Popular Name: [(3S)-8-(3-methylbenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-(p- [(3S)-8-(3-methylbenzoyl)-3-(4-m…

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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)	1.89	8.46	-19.47	0	8	0	73	504.631	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	10.82	-68.22	1	8	1	75	505.639	3	↓ MOL2 SDF SMILES Flexibase

35639889

Analogs

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Popular Name: [(3R)-8-(3-methylbenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-(p- [(3R)-8-(3-methylbenzoyl)-3-(4-m…

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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)	1.89	8.06	-16.61	0	8	0	73	504.631	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	10.42	-66.94	1	8	1	75	505.639	3	↓ MOL2 SDF SMILES Flexibase

35639966

Analogs

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Popular Name: [(3S)-4-(4-methylbenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(p- [(3S)-4-(4-methylbenzoyl)-3-(4-m…

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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)	1.92	8.46	-18.83	0	8	0	73	504.631	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	10.81	-67.8	1	8	1	75	505.639	3	↓ MOL2 SDF SMILES Flexibase

35639968

Analogs

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Popular Name: [(3R)-4-(4-methylbenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(p- [(3R)-4-(4-methylbenzoyl)-3-(4-m…

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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)	1.92	8.01	-15.95	0	8	0	73	504.631	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	10.34	-66.15	1	8	1	75	505.639	3	↓ MOL2 SDF SMILES Flexibase

35639970

Analogs

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Popular Name: [(3S)-8-(2-fluorobenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-(p- [(3S)-8-(2-fluorobenzoyl)-3-(4-m…

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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)	1.58	7.91	-19.31	0	8	0	73	508.594	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	10.27	-68	1	8	1	75	509.602	3	↓ MOL2 SDF SMILES Flexibase

35639972

Analogs

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Popular Name: [(3R)-8-(2-fluorobenzoyl)-3-(4-methylpiperazine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-(p- [(3R)-8-(2-fluorobenzoyl)-3-(4-m…

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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)	1.58	7.45	-19.23	0	8	0	73	508.594	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	9.82	-69.55	1	8	1	75	509.602	3	↓ MOL2 SDF SMILES Flexibase

35640564

Analogs

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Popular Name: [(3S)-8-(3-fluorobenzoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperaz [(3S)-8-(3-fluorobenzoyl)-4-(3-m…

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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	6.11	-21.06	0	9	0	83	524.593	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	8.46	-73.68	1	9	1	84	525.601	4	↓ MOL2 SDF SMILES Flexibase

35640566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-8-(3-fluorobenzoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperaz [(3R)-8-(3-fluorobenzoyl)-4-(3-m…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.19	5.95	-18.35	0	9	0	83	524.593	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	8.33	-69.83	1	9	1	84	525.601	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20999
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 = 20999 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20999&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": "20999"        

    });
</script>

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