ZINC 12

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)	2.73	7.81	-12.05	1	6	0	55	375.476	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	8.15	-29.65	2	6	1	57	376.484	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	10.61	-111.58	3	6	2	58	377.492	3	↓ MOL2 SDF SMILES Flexibase

58568583

Analogs

4184840
4185434
4187495

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Popular Name: N-[2-(1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-4-(trifluoromethyl)benzamide N-[2-(1-oxo-4-phenyl-2,4,8-triaz…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PLD2-1-E	Phospholipase D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4300	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PLD2_HUMAN	O14939	Phospholipase D2, Human	4300	0.23	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	8.34	-48.57	3	6	1	66	447.481	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.09	-11.81	2	6	0	65	446.473	6	↓ MOL2 SDF SMILES Flexibase

14010912

Analogs

16612920
16613139
16646967
33685116
4184892

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Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-3-(1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]decan-8-yl)pyrrolidine-2,5 (3S)-1-(3-chloro-4-fluoro-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.28	6.78	-14.81	1	7	0	73	456.905	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.28	6.74	-15.12	1	7	0	73	456.905	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	9.2	-51.38	2	7	1	74	457.913	3	↓ MOL2 SDF SMILES Flexibase

3593341

Analogs

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Popular Name: LS-154761 LS-154761

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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)	5.11	13.26	-37.95	1	6	1	46	496.647	8	↓ MOL2 SDF SMILES Flexibase

3593346

Analogs

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Popular Name: 1,3,8-Triazaspiro(4.5)decan-4-one, 8-(3-(p-fluorophenylthio)propyl)-3-sec-butyl-1-phenyl-, hydrochloride; 3-(2-Butyl)-8-(3-(4-fluorophenylthio)propyl)-4-oxo-1-phenyl-1,3,8-triazaspiro(4,5)decane HCl; LS-154797 1,3,8-Triazaspiro(4.5)decan-4-on…

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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)	5.43	14.04	-42.16	1	4	1	28	456.651	8	↓ MOL2 SDF SMILES Flexibase

3593369

Analogs

4185266
4185267

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Popular Name: 8-[(2R)-3-(1,3-dioxolan-2-yl)-2-(4-fluorophenyl)propyl]-3-ethyl-1-phenyl-1,3-diaza-8-azoniaspiro[4.5 8-[(2R)-3-(1,3-dioxolan-2-yl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.41	11.35	-36.58	1	6	1	46	468.593	7	↓ MOL2 SDF SMILES Flexibase

3593374

Analogs

3644973

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Popular Name: 1,3,8-Triazaspiro(4.5)decan-4-one, 8-(4-(4-fluorophenyl)-4-oxobutyl)-3-(1-methylpropyl)-1-phenyl-, monohydrochloride; 8-(p-Fluorobenzoylpropyl)-1-oxo-2-(2-butyl)-4-phenyl-2,4,8-triazaspiro(4.5)decane HCl; LS-154795 1,3,8-Triazaspiro(4.5)decan-4-on…

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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)	4.79	0.89	-43.6	1	5	1	45	452.594	8	↓ MOL2 SDF SMILES Flexibase

3593397

Analogs

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Popular Name: 8-[(2R)-2-(1,3-dioxolan-2-yl)-2-(4-fluorophenyl)propyl]-3-isobutyl-1-phenyl-1,3-diaza-8-azoniaspiro[ 8-[(2R)-2-(1,3-dioxolan-2-yl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.04	12.5	-41.11	1	6	1	46	496.647	7	↓ MOL2 SDF SMILES Flexibase

66251057

Analogs

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Popular Name: methyl methyl

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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)	3.70	12.46	-18.87	1	9	0	99	548.684	10	↓ MOL2 SDF SMILES Flexibase

66251058

Analogs

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Popular Name: methyl methyl

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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)	4.21	13.23	-22.01	1	9	0	99	562.711	11	↓ MOL2 SDF SMILES Flexibase

66251059

Analogs

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Popular Name: methyl methyl

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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)	4.71	14.02	-19.89	1	9	0	99	576.738	12	↓ MOL2 SDF SMILES Flexibase

66058876

Analogs

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Popular Name: 2-[8-(4-cyclohexylbenzoyl)-1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]decan-2-yl]-N-(4-hydroxybutyl)acetam 2-[8-(4-cyclohexylbenzoyl)-1-oxo…

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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)	4.17	10.56	-18.46	2	8	0	93	546.712	9	↓ MOL2 SDF SMILES Flexibase

66058877

Analogs

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Popular Name: 2-[8-(4-cyclohexylbenzoyl)-1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]decan-2-yl]-N-(3-hydroxypropyl)aceta 2-[8-(4-cyclohexylbenzoyl)-1-oxo…

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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)	3.90	9.79	-16.92	2	8	0	93	532.685	8	↓ MOL2 SDF SMILES Flexibase

66058878

Analogs

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Popular Name: 2-[8-(4-cyclohexylbenzoyl)-1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]decan-2-yl]-N-(hydroxymethyl)acetami 2-[8-(4-cyclohexylbenzoyl)-1-oxo…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPCL1-1-E	Niemann-Pick C1-like Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8300	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPCL1_HUMAN	Q9UHC9	Niemann-Pick C1-like Protein 1, Human	8300	0.19	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	7.58	-18.8	2	8	0	93	504.631	6	↓ MOL2 SDF SMILES Flexibase

66058879

Analogs

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Popular Name: 2-[8-(4-cyclohexylbenzoyl)-1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]decan-2-yl]-N-(2-hydroxyethyl)acetam 2-[8-(4-cyclohexylbenzoyl)-1-oxo…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPCL1-1-E	Niemann-Pick C1-like Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPCL1_HUMAN	Q9UHC9	Niemann-Pick C1-like Protein 1, Human	2000	0.21	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	9.04	-16.59	2	8	0	93	518.658	7	↓ MOL2 SDF SMILES Flexibase

66058928

Analogs

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Popular Name: (2,2,6,6-tetramethyl-4-piperidyl) (2,2,6,6-tetramethyl-4-piperidyl)

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPCL1-1-E	Niemann-Pick C1-like Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPCL1_HUMAN	Q9UHC9	Niemann-Pick C1-like Protein 1, Human	1300	0.19	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.65	16.02	-46.1	2	8	1	87	589.801	7	↓ MOL2 SDF SMILES Flexibase

66157305

Analogs

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Popular Name: 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[5-(methanesulfonamido 2-[8-(4-tert-butylbenzoyl)-4-oxo…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPCL1-1-E	Niemann-Pick C1-like Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5500	0.17	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPCL1_HUMAN	Q9UHC9	Niemann-Pick C1-like Protein 1, Human	5500	0.17	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	9.37	-26.14	2	10	0	119	611.809	12	↓ MOL2 SDF SMILES Flexibase

66166704

Analogs

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Popular Name: 2-[8-(4-cyclohexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[2-(methanesulfonamido 2-[8-(4-cyclohexylbenzoyl)-4-oxo…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPCL1-1-E	Niemann-Pick C1-like Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2100	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPCL1_HUMAN	Q9UHC9	Niemann-Pick C1-like Protein 1, Human	2100	0.19	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.42	8.51	-27.6	2	10	0	119	595.766	9	↓ MOL2 SDF SMILES Flexibase

37284959

Analogs

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Popular Name: N-ethyl-3-[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbo N-ethyl-3-[2-(4-methyl-1-piperid…

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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)	2.81	9.36	-18.18	1	8	0	76	441.576	4	↓ MOL2 SDF SMILES Flexibase

39263499

Analogs

24865605

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Popular Name: 4-phenyl-8-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,4,8-triazaspiro[4.5]decan-1-one 4-phenyl-8-[2-(2,2,2-trifluoroet…

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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)	2.08	4.92	-16.31	1	7	0	75	434.418	5	↓ MOL2 SDF SMILES Flexibase

39263531

Analogs

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Popular Name: 8-(2-ethylsulfanylpyridine-3-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one 8-(2-ethylsulfanylpyridine-3-car…

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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)	2.07	6.86	-13.73	1	6	0	66	396.516	4	↓ MOL2 SDF SMILES Flexibase

39263579

Analogs

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Popular Name: 8-[2-(2,5-dimethoxyphenyl)sulfanylpyridine-3-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one 8-[2-(2,5-dimethoxyphenyl)sulfan…

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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)	3.27	7.79	-18.2	1	8	0	84	504.612	6	↓ MOL2 SDF SMILES Flexibase

39263639

Analogs

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Popular Name: 8-(2-benzylsulfanylpyridine-3-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one 8-(2-benzylsulfanylpyridine-3-ca…

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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)	3.29	9.89	-14.7	1	6	0	66	458.587	5	↓ MOL2 SDF SMILES Flexibase

39263694

Analogs

24912362

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Popular Name: 8-(6-hydroxypyridine-3-carbonyl)-4-phenyl-2,4,8-triazaspiro[4.5]decan-1-one 8-(6-hydroxypyridine-3-carbonyl)…

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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)	0.48	3.72	-15.79	2	7	0	86	352.394	2	↓ MOL2 SDF SMILES Flexibase

39264783

Analogs

28827206

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Popular Name: 8-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]-4-phenyl-2,4,8-t 8-[9-[(2R,3R,4S,5R)-3,4-dihydrox…

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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)	0.91	1.09	-18.27	4	12	0	149	481.513	4	↓ MOL2 SDF SMILES Flexibase

39266488

Analogs

785739

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Popular Name: 4-methyl-N-[2-oxo-2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-N-phenyl-benzenesulfonam 4-methyl-N-[2-oxo-2-(4-oxo-1-phe…

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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)	3.89	9.29	-22.57	1	8	0	90	518.639	6	↓ MOL2 SDF SMILES Flexibase

39266523

Analogs

11608345
11608346
11610282

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Popular Name: (6aS)-5-[2-oxo-2-(1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-6a,7,8,9-tetrahydropyrrolo[ (6aS)-5-[2-oxo-2-(1-oxo-4-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.02	8.17	-24.44	1	9	0	93	487.56	3	↓ MOL2 SDF SMILES Flexibase

39266646

Analogs

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Popular Name: 8-[2-[(3S,4R)-2-oxo-3-phenoxy-4-phenyl-azetidin-1-yl]acetyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4- 8-[2-[(3S,4R)-2-oxo-3-phenoxy-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)	3.27	11.23	-17.62	1	8	0	82	510.594	6	↓ MOL2 SDF SMILES Flexibase

39266647

Analogs

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Popular Name: 8-[2-[(3S,4S)-2-oxo-3-phenoxy-4-phenyl-azetidin-1-yl]acetyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4- 8-[2-[(3S,4S)-2-oxo-3-phenoxy-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)	3.27	11.23	-19.16	1	8	0	82	510.594	6	↓ MOL2 SDF SMILES Flexibase

39266648

Analogs

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Popular Name: 8-[2-[(3R,4R)-2-oxo-3-phenoxy-4-phenyl-azetidin-1-yl]acetyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4- 8-[2-[(3R,4R)-2-oxo-3-phenoxy-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)	3.27	10.68	-19.18	1	8	0	82	510.594	6	↓ MOL2 SDF SMILES Flexibase

39266649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[2-[(3R,4S)-2-oxo-3-phenoxy-4-phenyl-azetidin-1-yl]acetyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4- 8-[2-[(3R,4S)-2-oxo-3-phenoxy-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)	3.27	11.29	-17.69	1	8	0	82	510.594	6	↓ MOL2 SDF SMILES Flexibase

39266748

Analogs

4374284

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Popular Name: (6aR)-5-[2-oxo-2-(1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-7,8,9,10-tetrahydro-6aH-pyr (6aR)-5-[2-oxo-2-(1-oxo-4-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	8.5	-16.13	1	9	0	93	501.587	3	↓ MOL2 SDF SMILES Flexibase

39266749

Analogs

4374284

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS)-5-[2-oxo-2-(1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]decan-8-yl)ethyl]-7,8,9,10-tetrahydro-6aH-pyr (6aS)-5-[2-oxo-2-(1-oxo-4-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	8.61	-24.52	1	9	0	93	501.587	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14399
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 = 14399 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14399&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": "14399"        

    });
</script>

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