ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11812810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]- N-[(1R)-1-[7-[(3-methoxyphenyl)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)	2.86	0.55	-59.22	2	8	1	87	438.552	8	↓ MOL2 SDF SMILES Flexibase

11812811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]- N-[(1S)-1-[7-[(3-methoxyphenyl)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)	2.86	0.54	-59.78	2	8	1	87	438.552	8	↓ MOL2 SDF SMILES Flexibase

11814653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[7-[(2-allyloxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]methyl] N-[[7-[(2-allyloxyphenyl)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)	1.84	-0.35	-54.39	2	9	1	96	452.535	10	↓ MOL2 SDF SMILES Flexibase

11841020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[7-[(2,3-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]meth N-[[7-[(2,3-dimethoxyphenyl)meth…

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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)	1.00	0.17	-57.98	2	10	1	105	456.523	9	↓ MOL2 SDF SMILES Flexibase

11977649

Analogs

11977650

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]et N-[(1R)-1-[7-[(4-fluorophenyl)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)	1.71	0.84	-63.22	2	7	1	77	384.435	5	↓ MOL2 SDF SMILES Flexibase

11977650

Analogs

11977649

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]et N-[(1S)-1-[7-[(4-fluorophenyl)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)	1.71	0.85	-63.46	2	7	1	77	384.435	5	↓ MOL2 SDF SMILES Flexibase

11995424

Analogs

11995425

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]e N-[(1R)-1-[7-[(2-hydroxyphenyl)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)	1.49	-1.39	-54	3	8	1	98	382.444	5	↓ MOL2 SDF SMILES Flexibase

11995425

Analogs

11995424

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]e N-[(1S)-1-[7-[(2-hydroxyphenyl)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)	1.49	-1.68	-54.1	3	8	1	98	382.444	5	↓ MOL2 SDF SMILES Flexibase

11997484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[7-[(3-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]methyl]- N-[[7-[(3-hydroxyphenyl)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)	0.68	-2.75	-61.4	3	9	1	107	412.47	7	↓ MOL2 SDF SMILES Flexibase

11997488

Analogs

11997491
12161144
12161150

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-3-methyl-1-[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4 N-[(1R)-3-methyl-1-[7-[(2,4,6-tr…

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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)	2.85	1.23	-49.05	2	10	1	105	498.604	10	↓ MOL2 SDF SMILES Flexibase

11997491

Analogs

12161144
12161150
11997488

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3-methyl-1-[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4 N-[(1S)-3-methyl-1-[7-[(2,4,6-tr…

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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)	2.85	1.2	-49.66	2	10	1	105	498.604	10	↓ MOL2 SDF SMILES Flexibase

12000335

Analogs

12000338
12042614
12042616

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-3-methyl-1-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4 N-[(1R)-3-methyl-1-[7-[(3,4,5-tr…

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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)	2.46	1.59	-69.68	2	10	1	105	498.604	10	↓ MOL2 SDF SMILES Flexibase

12000338

Analogs

12042614
12042616
12000335

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3-methyl-1-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4 N-[(1S)-3-methyl-1-[7-[(3,4,5-tr…

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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)	2.46	1.55	-70.43	2	10	1	105	498.604	10	↓ MOL2 SDF SMILES Flexibase

12020583

Analogs

12020586

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]et N-[(1R)-1-[7-[(3-fluorophenyl)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)	1.69	0.84	-60.85	2	7	1	77	384.435	5	↓ MOL2 SDF SMILES Flexibase

12020586

Analogs

12020583

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]et N-[(1S)-1-[7-[(3-fluorophenyl)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)	1.69	1.1	-61.92	2	7	1	77	384.435	5	↓ MOL2 SDF SMILES Flexibase

12020622

Analogs

12020627

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(4-fluoro-3-methoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaze N-[(1R)-1-[7-[(4-fluoro-3-methox…

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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)	1.70	1.1	-68.44	2	8	1	87	414.461	6	↓ MOL2 SDF SMILES Flexibase

12020627

Analogs

12020622

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(4-fluoro-3-methoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaze N-[(1S)-1-[7-[(4-fluoro-3-methox…

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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)	1.70	1.12	-68.15	2	8	1	87	414.461	6	↓ MOL2 SDF SMILES Flexibase

12025411

Analogs

12025417

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]e N-[(1R)-1-[7-[(4-hydroxyphenyl)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)	1.07	-1.87	-60.89	3	8	1	98	382.444	5	↓ MOL2 SDF SMILES Flexibase

12025417

Analogs

12025411

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]e N-[(1S)-1-[7-[(4-hydroxyphenyl)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)	1.07	-1.86	-60.99	3	8	1	98	382.444	5	↓ MOL2 SDF SMILES Flexibase

12027229

Analogs

12027233

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]e N-[(1R)-1-[7-[(4-methoxyphenyl)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)	1.60	0.12	-60.11	2	8	1	87	396.471	6	↓ MOL2 SDF SMILES Flexibase

12027233

Analogs

12027229

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]e N-[(1S)-1-[7-[(4-methoxyphenyl)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)	1.60	0.13	-60.23	2	8	1	87	396.471	6	↓ MOL2 SDF SMILES Flexibase

12034789

Analogs

12034791

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(2-allyloxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl] N-[(1R)-1-[7-[(2-allyloxyphenyl)…

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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)	2.20	1.06	-51.06	2	8	1	87	422.509	8	↓ MOL2 SDF SMILES Flexibase

12034791

Analogs

12034789

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(2-allyloxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl] N-[(1S)-1-[7-[(2-allyloxyphenyl)…

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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)	2.20	0.77	-51.33	2	8	1	87	422.509	8	↓ MOL2 SDF SMILES Flexibase

12038202

Analogs

12038206

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3- N-[(1R)-1-[7-[(3,5-dimethoxyphen…

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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)	1.59	0.39	-59.19	2	9	1	96	426.497	7	↓ MOL2 SDF SMILES Flexibase

12038206

Analogs

12038202

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3- N-[(1S)-1-[7-[(3,5-dimethoxyphen…

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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)	1.59	0.15	-59.16	2	9	1	96	426.497	7	↓ MOL2 SDF SMILES Flexibase

12211476

Analogs

12211481

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]- N-[(1S)-1-[7-[(2-hydroxyphenyl)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)	2.96	-1.5	-53.9	3	9	1	107	468.578	9	↓ MOL2 SDF SMILES Flexibase

12211481

Analogs

12211476

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]- N-[(1R)-1-[7-[(2-hydroxyphenyl)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)	2.96	-1.58	-55.21	3	9	1	107	468.578	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 45978
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 = 45978 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45978&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": "45978"        

    });
</script>

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Physical Representations