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ZINC Item

Suppliers, Protomers, & Similar Substances

6540960

Analogs

6540964

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-9H-xanthene-9-carboxamide N-[1-[4-(1,2,4-triazol-1-yl)phen…

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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)	3.26	1.7	-16.93	1	6	0	69	396.45	4	↓ MOL2 SDF SMILES Flexibase

6540964

Analogs

6540960

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-9H-xanthene-9-carboxamide N-[1-[4-(1,2,4-triazol-1-yl)phen…

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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)	3.26	13.15	-20.07	1	6	0	69	396.45	4	↓ MOL2 SDF SMILES Flexibase

8981022

Analogs

8981029

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Popular Name: N-[[1-(4-ethoxyphenyl)-5-oxo-pyrrolidin-3-yl]methyl]-9H-xanthene-9-carboxamide N-[[1-(4-ethoxyphenyl)-5-oxo-pyr…

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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)	4.02	-0.14	-20.11	1	6	0	67	442.515	6	↓ MOL2 SDF SMILES Flexibase

8981029

Analogs

8981022

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Popular Name: N-[[1-(4-ethoxyphenyl)-5-oxo-pyrrolidin-3-yl]methyl]-9H-xanthene-9-carboxamide N-[[1-(4-ethoxyphenyl)-5-oxo-pyr…

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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)	4.02	-0.17	-20.51	1	6	0	67	442.515	6	↓ MOL2 SDF SMILES Flexibase

10509523

Analogs

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Popular Name: N-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]-9H-xanthene-9-carboxamide N-[2-[6-(4-fluorophenyl)pyridazi…

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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)	4.83	-0.53	-17.57	1	6	0	73	441.462	6	↓ MOL2 SDF SMILES Flexibase

10509765

Analogs

15884409

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(4-ethoxyphenyl)pyridazin-3-yl]oxyethyl]-9H-xanthene-9-carboxamide N-[2-[6-(4-ethoxyphenyl)pyridazi…

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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)	5.10	-1.23	-18.38	1	7	0	82	467.525	8	↓ MOL2 SDF SMILES Flexibase

17970747

Analogs

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Popular Name: N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-9H-xanthene-9-carboxamide N-[5-[2-[(3-methoxybenzoyl)amino…

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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)	3.68	9.49	-30.74	2	8	0	102	486.553	7	↓ MOL2 SDF SMILES Flexibase

17970751

Analogs

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Popular Name: N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-9H-xanthene-9-carboxamide N-[5-[2-[(2-chlorobenzoyl)amino]…

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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)	4.28	10.7	-29.5	2	7	0	93	490.972	6	↓ MOL2 SDF SMILES Flexibase

17970754

Analogs

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Popular Name: N-[5-[2-(p-tolylsulfonylamino)ethyl]-1,3,4-thiadiazol-2-yl]-9H-xanthene-9-carboxamide N-[5-[2-(p-tolylsulfonylamino)et…

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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)	3.97	8.77	-28.44	2	8	0	110	506.609	7	↓ MOL2 SDF SMILES Flexibase

17972224

Analogs

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Popular Name: N-methyl-N-[(4-methylsulfanylphenyl)methyl]-9H-xanthene-9-carboxamide N-methyl-N-[(4-methylsulfanylphe…

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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)	4.58	12.64	-15.76	0	3	0	30	375.493	4	↓ MOL2 SDF SMILES Flexibase

17975220

Analogs

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Popular Name: N-[2-[(5-chloro-2-methoxy-phenyl)amino]-2-oxo-ethyl]-N-methyl-9H-xanthene-9-carboxamide N-[2-[(5-chloro-2-methoxy-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)	4.58	10.16	-21.88	1	6	0	68	436.895	5	↓ MOL2 SDF SMILES Flexibase

36108137

Analogs

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Popular Name: (E)-4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one (E)-4-(4-fluorophenyl)-4-hydroxy…

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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)	4.66	12.29	-20.42	0	4	0	53	390.41	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.24	10.22	-47.92	0	4	-1	59	389.402	4	↓ MOL2 SDF SMILES Flexibase

19865520

Analogs

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Popular Name: 2,2-dimethyl-1-(9H-xanthen-9-yl)propan-1-one 2,2-dimethyl-1-(9H-xanthen-9-yl)…

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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)	4.27	9.77	-12.45	0	2	0	26	266.34	2	↓ MOL2 SDF SMILES Flexibase

36129759

Analogs

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Popular Name: (E)-3-[(9R)-2-fluoro-9H-xanthen-9-yl]-4-hydroxy-4-phenyl-but-3-en-2-one (E)-3-[(9R)-2-fluoro-9H-xanthen-…

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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)	4.60	13.03	-17.93	0	3	0	43	360.384	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.18	11.01	-49	0	3	-1	49	359.376	3	↓ MOL2 SDF SMILES Flexibase

36129761

Analogs

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Popular Name: (E)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxy-4-phenyl-but-3-en-2-one (E)-3-[(9S)-2-fluoro-9H-xanthen-…

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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)	4.60	13.03	-19.94	0	3	0	43	360.384	4	↓ MOL2 SDF SMILES Flexibase

36129781

Analogs

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Popular Name: (E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenyl-but-3-en-2-one (E)-3-[(9R)-2-chloro-9H-xanthen-…

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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	13.44	-17.4	0	3	0	43	376.839	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.70	11.52	-50.39	0	3	-1	49	375.831	3	↓ MOL2 SDF SMILES Flexibase

12007921

Analogs

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Popular Name: N-[5-(2-furyl)-2-(4-isopropyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-9H-xanthene-9-carboxamide N-[5-(2-furyl)-2-(4-isopropyl-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)	4.62	0.97	-16.7	2	9	0	115	493.523	5	↓ MOL2 SDF SMILES Flexibase

12008402

Analogs

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Popular Name: N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-(2-furyl)pyrazol-3-yl]-9H-xanthene-9-carboxamide N-[2-(4,5-dimethyl-6-oxo-1H-pyri…

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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)	3.94	1.79	-19.11	2	9	0	115	479.496	4	↓ MOL2 SDF SMILES Flexibase

12009352

Analogs

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Popular Name: N-[5-(2-furyl)-2-(4-oxo-6-phenyl-3H-pyrimidin-2-yl)pyrazol-3-yl]-9H-xanthene-9-carboxamide N-[5-(2-furyl)-2-(4-oxo-6-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)	5.02	0.8	-17.59	2	9	0	115	527.54	5	↓ MOL2 SDF SMILES Flexibase

12009580

Analogs

8062733

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Popular Name: N-[(1,3-dimethylpyrazol-4-yl)methyl]-9H-xanthene-9-carboxamide N-[(1,3-dimethylpyrazol-4-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.50	0.44	-14.43	1	5	0	56	333.391	3	↓ MOL2 SDF SMILES Flexibase

12010498

Analogs

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Popular Name: N-[5-(2-furyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-3-yl]-9H-xanthene-9-carboxamid N-[5-(2-furyl)-2-(4-oxo-5,6,7,8-…

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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)	4.52	1.11	-18.43	2	9	0	115	505.534	4	↓ MOL2 SDF SMILES Flexibase

20887410

Analogs

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Popular Name: N-[2-[4-(p-tolylsulfonyl)piperazin-1-yl]ethyl]-9H-xanthene-9-carboxamide N-[2-[4-(p-tolylsulfonyl)piperaz…

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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)	3.78	7.87	-21.8	1	7	0	79	491.613	6	↓ MOL2 SDF SMILES Flexibase

20891291

Analogs

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Popular Name: N-[2-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide N-[2-[4-(9H-xanthene-9-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)	3.35	7.91	-25.51	1	8	0	80	485.54	5	↓ MOL2 SDF SMILES Flexibase

20891826

Analogs

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Popular Name: 4-fluoro-N-[2-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]ethyl]benzamide 4-fluoro-N-[2-[4-(9H-xanthene-9-…

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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)	3.62	9.1	-24.02	1	6	0	62	459.521	5	↓ MOL2 SDF SMILES Flexibase

12038486

Analogs

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Popular Name: N-(4-methylsulfanylphenyl)-9H-xanthene-9-carboxamide N-(4-methylsulfanylphenyl)-9H-xa…

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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)	4.63	0.59	-13.27	1	3	0	38	347.439	3	↓ MOL2 SDF SMILES Flexibase

22653302

Analogs

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Popular Name: (2-ethylthiazol-4-yl)methyl (2-ethylthiazol-4-yl)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)	4.31	10.84	-12.64	0	4	0	48	351.427	5	↓ MOL2 SDF SMILES Flexibase

22653396

Analogs

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Popular Name: [2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxo-ethyl] [2-[[2-(dimethylsulfamoyl)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)	3.03	10.6	-21.45	1	8	0	102	480.542	8	↓ MOL2 SDF SMILES Flexibase

12235476

Analogs

12635951
12638263

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Popular Name: N-[(5-phenylisoxazol-3-yl)methyl]-9H-xanthene-9-carboxamide N-[(5-phenylisoxazol-3-yl)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)	4.54	1.05	-13.03	1	5	0	64	382.419	4	↓ MOL2 SDF SMILES Flexibase

12235912

Analogs

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Popular Name: N-[[5-(2-thienyl)isoxazol-3-yl]methyl]-9H-xanthene-9-carboxamide N-[[5-(2-thienyl)isoxazol-3-yl]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)	4.33	0.24	-13.49	1	5	0	64	388.448	4	↓ MOL2 SDF SMILES Flexibase

12401642

Analogs

8869175

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Popular Name: (3R)-3-(4-isopropoxyphenyl)-3-(9H-xanthene-9-carbonylamino)propanoic (3R)-3-(4-isopropoxyphenyl)-3-(9…

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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)	3.50	1.27	-55.67	1	6	-1	88	430.48	7	↓ MOL2 SDF SMILES Flexibase

12401860

Analogs

12401861
25490750

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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)	5.59	-2.15	-9.84	2	4	0	50	423.31	3	↓ MOL2 SDF SMILES Flexibase

12401861

Analogs

25490750
12401860

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Popular Name:

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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)	5.59	-2.16	-9.89	2	4	0	50	423.31	3	↓ MOL2 SDF SMILES Flexibase

36642070

Analogs

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Popular Name: N-(1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-9H-xanthene-9-carboxamide N-(1,3-benzothiazol-2-yl)-N-(2-d…

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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)	5.03	13.91	-59.23	1	5	1	47	430.553	5	↓ MOL2 SDF SMILES Flexibase

36642071

Analogs

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Popular Name: N-(1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-9H-xanthene-9-carboxamide N-(1,3-benzothiazol-2-yl)-N-(2-d…

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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)	5.78	14.39	-36.83	1	5	1	47	458.607	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.78	12.32	-12.28	0	5	0	46	457.599	7	↓ MOL2 SDF SMILES Flexibase

36642072

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide N-(2-dimethylaminoethyl)-N-(6-me…

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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)	5.07	13.11	-62.37	1	6	1	56	460.579	6	↓ MOL2 SDF SMILES Flexibase

36642073

Analogs

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Popular Name: N-(2-diethylaminoethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide N-(2-diethylaminoethyl)-N-(6-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.82	14.03	-54.17	1	6	1	56	488.633	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.82	12.06	-15.14	0	6	0	55	487.625	8	↓ MOL2 SDF SMILES Flexibase

36642074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide N-(2-dimethylaminoethyl)-N-(6-et…

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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)	5.44	14.03	-62.39	1	6	1	56	474.606	7	↓ MOL2 SDF SMILES Flexibase

36642075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide N-(2-diethylaminoethyl)-N-(6-eth…

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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)	6.19	15.34	-58.19	1	6	1	56	502.66	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.19	13.31	-13.71	0	6	0	55	501.652	9	↓ MOL2 SDF SMILES Flexibase

36642076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-9H-xanthene-9-carboxamide N-(6-chloro-1,3-benzothiazol-2-y…

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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)	5.69	14.43	-60.25	1	5	1	47	464.998	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.69	11.91	-13.62	0	5	0	46	463.99	5	↓ MOL2 SDF SMILES Flexibase

36642077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-9H-xanthene-9-carboxamide N-(6-chloro-1,3-benzothiazol-2-y…

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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)	6.44	15.63	-57.1	1	5	1	47	493.052	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.44	13.29	-12.48	0	5	0	46	492.044	7	↓ MOL2 SDF SMILES Flexibase

36642078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide N-(2-dimethylaminoethyl)-N-(6-fl…

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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)	5.17	13.97	-60.94	1	5	1	47	448.543	5	↓ MOL2 SDF SMILES Flexibase

36642079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide N-(2-diethylaminoethyl)-N-(6-flu…

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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)	5.92	14.81	-53.43	1	5	1	47	476.597	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.92	13.17	-11.59	0	5	0	46	475.589	7	↓ MOL2 SDF SMILES Flexibase

36642080

Analogs

60229142

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Popular Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-9H-xanthene-9-carboxamide N-(6-bromo-1,3-benzothiazol-2-yl…

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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)	5.82	14.53	-60.19	1	5	1	47	509.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.82	12.01	-13.5	0	5	0	46	508.441	5	↓ MOL2 SDF SMILES Flexibase

36642081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide N-(2-dimethylaminoethyl)-N-(4-et…

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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)	5.42	14.29	-71.5	1	6	1	56	474.606	7	↓ MOL2 SDF SMILES Flexibase

36642082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide N-(2-diethylaminoethyl)-N-(4-eth…

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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)	6.17	15.03	-62.75	1	6	1	56	502.66	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.17	13.22	-23.36	0	6	0	55	501.652	9	↓ MOL2 SDF SMILES Flexibase

36642083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide N-(2-dimethylaminoethyl)-N-(4-fl…

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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)	5.15	13.98	-56.81	1	5	1	47	448.543	5	↓ MOL2 SDF SMILES Flexibase

36642084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide N-(2-diethylaminoethyl)-N-(4-flu…

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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)	5.90	14.46	-36.55	1	5	1	47	476.597	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.90	12.39	-14.31	0	5	0	46	475.589	7	↓ MOL2 SDF SMILES Flexibase

36642085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-9H-xanthene-9-carboxamide N-(4,6-difluoro-1,3-benzothiazol…

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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)	5.26	14.05	-56.92	1	5	1	47	466.533	5	↓ MOL2 SDF SMILES Flexibase

36642086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide N-(2-diethylaminoethyl)-N-(4,6-d…

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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)	6.01	14.88	-50.12	1	5	1	47	494.587	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.01	13.23	-10.73	0	5	0	46	493.579	7	↓ MOL2 SDF SMILES Flexibase

36642087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide N-(2-dimethylaminoethyl)-N-(5,7-…

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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)	5.83	15.12	-58.78	1	5	1	47	458.607	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.83	12.8	-15.62	0	5	0	46	457.599	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 3326 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=3326&filter.purchasability=annotated

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<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', {
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