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ZINC Item

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20120846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(2-furylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one 3-[[[(1S)-1-(1-benzyltetrazol-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)	3.50	11.47	-53.7	2	9	1	103	499.595	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	10.03	-17.58	1	9	0	102	498.587	11	↓ MOL2 SDF SMILES Flexibase

20120848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-(2-furylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one 3-[[[(1R)-1-(1-benzyltetrazol-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)	3.50	11.7	-36.47	2	9	1	103	499.595	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	9.76	-14.41	1	9	0	102	498.587	11	↓ MOL2 SDF SMILES Flexibase

1372935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-ethyl-3-[[[1-(4-fluorobenzyl)tetrazol-5-yl]methyl-(2-furfuryl)amino]methyl]carbostyril 6-ethyl-3-[[[1-(4-fluorobenzyl)t…

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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)	3.08	9.57	-14.56	1	8	0	93	472.524	9	↓ MOL2 SDF SMILES Flexibase

1372937

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-(4-fluorobenzyl)tetrazol-5-yl]methyl-(2-furfuryl)amino]methyl]-7-methyl-carbostyril 3-[[[1-(4-fluorobenzyl)tetrazol-…

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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)	2.62	8.8	-14.93	1	8	0	93	458.497	8	↓ MOL2 SDF SMILES Flexibase

1372939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-(4-fluorobenzyl)tetrazol-5-yl]methyl-(2-furfuryl)amino]methyl]-7,8-dimethyl-carbostyril 3-[[[1-(4-fluorobenzyl)tetrazol-…

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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)	2.99	9.47	-14.97	1	8	0	93	472.524	8	↓ MOL2 SDF SMILES Flexibase

1372941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-(4-fluorobenzyl)tetrazol-5-yl]methyl-(2-furfuryl)amino]methyl]-5,7-dimethyl-carbostyril 3-[[[1-(4-fluorobenzyl)tetrazol-…

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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	9.34	-14.7	1	8	0	93	472.524	8	↓ MOL2 SDF SMILES Flexibase

1372943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-(4-fluorobenzyl)tetrazol-5-yl]methyl-(2-furfuryl)amino]methyl]-5,8-dimethyl-carbostyril 3-[[[1-(4-fluorobenzyl)tetrazol-…

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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	9.45	-14.82	1	8	0	93	472.524	8	↓ MOL2 SDF SMILES Flexibase

1372945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-(4-fluorobenzyl)tetrazol-5-yl]methyl-(2-furfuryl)amino]methyl]-6-methoxy-carbostyril 3-[[[1-(4-fluorobenzyl)tetrazol-…

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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)	2.22	7.42	-15.66	1	9	0	102	474.496	9	↓ MOL2 SDF SMILES Flexibase

1373648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1-benzyltetrazol-5-yl)methyl-(2-furfuryl)amino]methyl]-6,7-dimethoxy-carbostyril 3-[[(1-benzyltetrazol-5-yl)methy…

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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)	1.65	7.29	-17.49	1	10	0	111	486.532	10	↓ MOL2 SDF SMILES Flexibase

1373660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-furfuryl-[(1-p-anisyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethoxy-carbostyril 3-[[2-furfuryl-[(1-p-anisyltetra…

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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)	1.71	7.61	-17.01	1	11	0	121	516.558	11	↓ MOL2 SDF SMILES Flexibase

1373693

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-(4-fluorobenzyl)tetrazol-5-yl]methyl-(2-furfuryl)amino]methyl]-6,7-dimethoxy-carbostyril 3-[[[1-(4-fluorobenzyl)tetrazol-…

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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)	1.81	7.35	-17.94	1	10	0	111	504.522	10	↓ MOL2 SDF SMILES Flexibase

1374040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(2-furfuryl)amino]methyl]-6-ethyl-carbostyril 3-[[[(1S)-1-(1-benzyltetrazol-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)	3.98	11.2	-14.31	1	8	0	93	482.588	10	↓ MOL2 SDF SMILES Flexibase

1374042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-(2-furfuryl)amino]methyl]-6-ethyl-carbostyril 3-[[[(1R)-1-(1-benzyltetrazol-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)	3.98	11.39	-16.87	1	8	0	93	482.588	10	↓ MOL2 SDF SMILES Flexibase

1374060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-ethyl-3-[[[(1S)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-furfuryl)amino]methyl]carbostyril 6-ethyl-3-[[[(1S)-1-[1-(4-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)	4.14	11.27	-15.67	1	8	0	93	500.578	10	↓ MOL2 SDF SMILES Flexibase

1374062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-ethyl-3-[[[(1R)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-furfuryl)amino]methyl]carbostyril 6-ethyl-3-[[[(1R)-1-[1-(4-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)	4.14	11.47	-18.02	1	8	0	93	500.578	10	↓ MOL2 SDF SMILES Flexibase

1374185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(2-furfuryl)amino]methyl]-7-methyl-carbostyril 3-[[[(1S)-1-(1-benzyltetrazol-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)	3.51	10.47	-18.21	1	8	0	93	468.561	9	↓ MOL2 SDF SMILES Flexibase

1374186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-(2-furfuryl)amino]methyl]-7-methyl-carbostyril 3-[[[(1R)-1-(1-benzyltetrazol-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)	3.51	10.2	-13.88	1	8	0	93	468.561	9	↓ MOL2 SDF SMILES Flexibase

1374212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-furfuryl-[(1S)-1-(1-p-anisyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-carbostyril 3-[[2-furfuryl-[(1S)-1-(1-p-anis…

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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)	3.57	9.48	-12.46	1	9	0	102	498.587	10	↓ MOL2 SDF SMILES Flexibase

1374213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-furfuryl-[(1R)-1-(1-p-anisyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-carbostyril 3-[[2-furfuryl-[(1R)-1-(1-p-anis…

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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)	3.57	9.5	-14.87	1	9	0	102	498.587	10	↓ MOL2 SDF SMILES Flexibase

1374280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-furfuryl)amino]methyl]-7-methyl-carbostyril 3-[[[(1S)-1-[1-(4-fluorobenzyl)t…

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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	10.24	-11.68	1	8	0	93	486.551	9	↓ MOL2 SDF SMILES Flexibase

1374281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-furfuryl)amino]methyl]-7-methyl-carbostyril 3-[[[(1R)-1-[1-(4-fluorobenzyl)t…

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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	10.26	-14.77	1	8	0	93	486.551	9	↓ MOL2 SDF SMILES Flexibase

1374461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-furfuryl-[(1S)-1-(1-p-anisyltetrazol-5-yl)propyl]amino]methyl]-6-methoxy-carbostyril 3-[[2-furfuryl-[(1S)-1-(1-p-anis…

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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)	3.18	8.09	-13.89	1	10	0	111	514.586	11	↓ MOL2 SDF SMILES Flexibase

1374462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-furfuryl-[(1R)-1-(1-p-anisyltetrazol-5-yl)propyl]amino]methyl]-6-methoxy-carbostyril 3-[[2-furfuryl-[(1R)-1-(1-p-anis…

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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)	3.18	8.57	-19.06	1	10	0	111	514.586	11	↓ MOL2 SDF SMILES Flexibase

1374521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-furfuryl)amino]methyl]-6-methoxy-carbostyril 3-[[[(1S)-1-[1-(4-fluorobenzyl)t…

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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	8.86	-13.13	1	9	0	102	502.55	10	↓ MOL2 SDF SMILES Flexibase

1374522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-furfuryl)amino]methyl]-6-methoxy-carbostyril 3-[[[(1R)-1-[1-(4-fluorobenzyl)t…

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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	9.34	-19.62	1	9	0	102	502.55	10	↓ MOL2 SDF SMILES Flexibase

1374737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-furfuryl)amino]methyl]-7-methoxy-carbostyril 3-[[[(1S)-1-[1-(4-fluorobenzyl)t…

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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	8.89	-12.63	1	9	0	102	502.55	10	↓ MOL2 SDF SMILES Flexibase

1374738

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-furfuryl)amino]methyl]-7-methoxy-carbostyril 3-[[[(1R)-1-[1-(4-fluorobenzyl)t…

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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	9.37	-20.27	1	9	0	102	502.55	10	↓ MOL2 SDF SMILES Flexibase

1374951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-furfuryl)amino]methyl]-6,7-dimethoxy-carbost 3-[[[(1S)-1-[1-(4-fluorobenzyl)t…

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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)	2.88	8.81	-14.7	1	10	0	111	532.576	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	10.56	-43.72	2	10	1	113	533.584	11	↓ MOL2 SDF SMILES Flexibase

1374952

Analogs

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Popular Name: 3-[[[(1R)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-furfuryl)amino]methyl]-6,7-dimethoxy-carbost 3-[[[(1R)-1-[1-(4-fluorobenzyl)t…

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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)	2.88	9.28	-21.54	1	10	0	111	532.576	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	11.19	-53.84	2	10	1	113	533.584	11	↓ MOL2 SDF SMILES Flexibase

1375075

Analogs

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Popular Name: 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(2-furfuryl)amino]methyl]-6,7-dimethyl-carbostyril 3-[[[(1S)-1-(1-benzyltetrazol-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)	3.89	11.01	-17.83	1	8	0	93	482.588	9	↓ MOL2 SDF SMILES Flexibase

1375076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-(2-furfuryl)amino]methyl]-6,7-dimethyl-carbostyril 3-[[[(1R)-1-(1-benzyltetrazol-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)	3.89	10.73	-14.01	1	8	0	93	482.588	9	↓ MOL2 SDF SMILES Flexibase

1375095

Analogs

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Popular Name: 3-[[2-furfuryl-[(1S)-1-(1-p-anisyltetrazol-5-yl)propyl]amino]methyl]-6,7-dimethyl-carbostyril 3-[[2-furfuryl-[(1S)-1-(1-p-anis…

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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)	3.95	10.01	-12.38	1	9	0	102	512.614	10	↓ MOL2 SDF SMILES Flexibase

1375096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-furfuryl-[(1R)-1-(1-p-anisyltetrazol-5-yl)propyl]amino]methyl]-6,7-dimethyl-carbostyril 3-[[2-furfuryl-[(1R)-1-(1-p-anis…

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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)	3.95	10.49	-17.99	1	9	0	102	512.614	10	↓ MOL2 SDF SMILES Flexibase

1375271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(2-furfuryl)amino]methyl]-5,7-dimethyl-carbostyril 3-[[[(1S)-1-(1-benzyltetrazol-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)	4.19	11.01	-17.34	1	8	0	93	482.588	9	↓ MOL2 SDF SMILES Flexibase

1375272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-(2-furfuryl)amino]methyl]-5,7-dimethyl-carbostyril 3-[[[(1R)-1-(1-benzyltetrazol-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)	4.19	10.72	-14.11	1	8	0	93	482.588	9	↓ MOL2 SDF SMILES Flexibase

1375289

Analogs

13065240
13065241

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-furfuryl-[(1S)-1-(1-p-anisyltetrazol-5-yl)propyl]amino]methyl]-5,7-dimethyl-carbostyril 3-[[2-furfuryl-[(1S)-1-(1-p-anis…

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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)	4.25	10.29	-19.03	1	9	0	102	512.614	10	↓ MOL2 SDF SMILES Flexibase

1375290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-furfuryl-[(1R)-1-(1-p-anisyltetrazol-5-yl)propyl]amino]methyl]-5,7-dimethyl-carbostyril 3-[[2-furfuryl-[(1R)-1-(1-p-anis…

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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)	4.25	10.02	-15.04	1	9	0	102	512.614	10	↓ MOL2 SDF SMILES Flexibase

1375341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-furfuryl)amino]methyl]-5,7-dimethyl-carbosty 3-[[[(1S)-1-[1-(4-fluorobenzyl)t…

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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)	4.36	11.06	-19.34	1	8	0	93	500.578	9	↓ MOL2 SDF SMILES Flexibase

1375342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-furfuryl)amino]methyl]-5,7-dimethyl-carbosty 3-[[[(1R)-1-[1-(4-fluorobenzyl)t…

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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)	4.36	10.79	-14.9	1	8	0	93	500.578	9	↓ MOL2 SDF SMILES Flexibase

1375432

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(2-furfuryl)amino]methyl]-7,8-dimethyl-carbostyril 3-[[[(1S)-1-(1-benzyltetrazol-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)	3.89	11.12	-18.15	1	8	0	93	482.588	9	↓ MOL2 SDF SMILES Flexibase

1375433

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-(2-furfuryl)amino]methyl]-7,8-dimethyl-carbostyril 3-[[[(1R)-1-(1-benzyltetrazol-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)	3.89	10.84	-14.12	1	8	0	93	482.588	9	↓ MOL2 SDF SMILES Flexibase

1375447

Analogs

13065240
13065241

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-furfuryl-[(1S)-1-(1-p-anisyltetrazol-5-yl)propyl]amino]methyl]-7,8-dimethyl-carbostyril 3-[[2-furfuryl-[(1S)-1-(1-p-anis…

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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)	3.95	10.42	-19.8	1	9	0	102	512.614	10	↓ MOL2 SDF SMILES Flexibase

1375448

Analogs

13065240
13065241

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-furfuryl-[(1R)-1-(1-p-anisyltetrazol-5-yl)propyl]amino]methyl]-7,8-dimethyl-carbostyril 3-[[2-furfuryl-[(1R)-1-(1-p-anis…

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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)	3.95	10.14	-15.09	1	9	0	102	512.614	10	↓ MOL2 SDF SMILES Flexibase

1375486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-furfuryl)amino]methyl]-7,8-dimethyl-carbosty 3-[[[(1S)-1-[1-(4-fluorobenzyl)t…

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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)	4.05	11.19	-20.24	1	8	0	93	500.578	9	↓ MOL2 SDF SMILES Flexibase

1375487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-furfuryl)amino]methyl]-7,8-dimethyl-carbosty 3-[[[(1R)-1-[1-(4-fluorobenzyl)t…

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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)	4.05	10.91	-14.98	1	8	0	93	500.578	9	↓ MOL2 SDF SMILES Flexibase

1375595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(2-furfuryl)amino]methyl]-5,8-dimethyl-carbostyril 3-[[[(1S)-1-(1-benzyltetrazol-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)	4.19	11.13	-17.48	1	8	0	93	482.588	9	↓ MOL2 SDF SMILES Flexibase

1375596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-(2-furfuryl)amino]methyl]-5,8-dimethyl-carbostyril 3-[[[(1R)-1-(1-benzyltetrazol-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)	4.19	10.84	-14.08	1	8	0	93	482.588	9	↓ MOL2 SDF SMILES Flexibase

1375603

Analogs

13065240
13065241

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-furfuryl-[(1S)-1-(1-p-anisyltetrazol-5-yl)propyl]amino]methyl]-5,8-dimethyl-carbostyril 3-[[2-furfuryl-[(1S)-1-(1-p-anis…

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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)	4.25	10.41	-19.03	1	9	0	102	512.614	10	↓ MOL2 SDF SMILES Flexibase

1375604

Analogs

13065240
13065241

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-furfuryl-[(1R)-1-(1-p-anisyltetrazol-5-yl)propyl]amino]methyl]-5,8-dimethyl-carbostyril 3-[[2-furfuryl-[(1R)-1-(1-p-anis…

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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)	4.25	10.14	-15.1	1	9	0	102	512.614	10	↓ MOL2 SDF SMILES Flexibase

1375627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-furfuryl)amino]methyl]-5,8-dimethyl-carbosty 3-[[[(1S)-1-[1-(4-fluorobenzyl)t…

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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)	4.36	11.18	-19.38	1	8	0	93	500.578	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23349
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 = 23349 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=23349&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', {
        "ring.id": "23349"        

    });
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