ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

30831886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-6-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-ethyl]sulfanyl-pyridine-3,5-dicarbonitri 2-amino-6-[2-(5,6-dihydrobenzo[b…

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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)	3.72	11.84	-16.08	2	6	0	107	411.49	3	↓ MOL2 SDF SMILES Flexibase

36138323

Analogs

19899438

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-phenylpiperazin-1-yl)ethanone 1-(5,6-dihydrobenzo[b][1]benzaze…

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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)	4.80	12.83	-10.29	0	4	0	27	397.522	3	↓ MOL2 SDF SMILES Flexibase

36334968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)prop-2-en-1-one 1-(5,6-dihydrobenzo[b][1]benzaze…

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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)	3.83	10.12	-10.09	0	2	0	20	249.313	1	↓ MOL2 SDF SMILES Flexibase

12218218

Analogs

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Popular Name: (2S,4R)-N-(6,11-dihydro-5H-benzo[b][1]benzazepin-9-yl)-4-(4-fluorophenyl)sulfanyl-1-isopropyl-pyrrol (2S,4R)-N-(6,11-dihydro-5H-benzo…

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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)	6.24	0.11	-42.93	3	4	1	46	476.641	5	↓ MOL2 SDF SMILES Flexibase

22706899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-ethyl]sulfanylphenyl]thiophene-2-carboxamide N-[4-[2-(5,6-dihydrobenzo[b][1]b…

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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)	6.03	14.95	-15.31	1	4	0	49	470.619	5	↓ MOL2 SDF SMILES Flexibase

22706946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-ethyl]sulfanylphenyl]cyclohexanecarboxamide N-[4-[2-(5,6-dihydrobenzo[b][1]b…

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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)	6.71	16.21	-14.69	1	4	0	49	470.638	5	↓ MOL2 SDF SMILES Flexibase

22715267

Analogs

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Popular Name: N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-ethyl]sulfanylphenyl]-4-methyl-benzamide N-[4-[2-(5,6-dihydrobenzo[b][1]b…

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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)	6.58	16.57	-15.91	1	4	0	49	478.617	5	↓ MOL2 SDF SMILES Flexibase

22715274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-ethyl]sulfanylphenyl]-2-methyl-benzamide N-[4-[2-(5,6-dihydrobenzo[b][1]b…

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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)	6.53	16.56	-15.32	1	4	0	49	478.617	5	↓ MOL2 SDF SMILES Flexibase

22715294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-ethyl]sulfanylphenyl]-2-phenyl-acetamide N-[4-[2-(5,6-dihydrobenzo[b][1]b…

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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)	6.22	16.58	-17.15	1	4	0	49	478.617	6	↓ MOL2 SDF SMILES Flexibase

22715343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-ethyl]sulfanylphenyl]-3-methyl-benzamide N-[4-[2-(5,6-dihydrobenzo[b][1]b…

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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)	6.56	16.56	-16.18	1	4	0	49	478.617	5	↓ MOL2 SDF SMILES Flexibase

22739592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-ethyl]sulfanylphenyl]-4-fluoro-benzamide N-[4-[2-(5,6-dihydrobenzo[b][1]b…

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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)	6.29	16.03	-17.53	1	4	0	49	482.58	5	↓ MOL2 SDF SMILES Flexibase

22739617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-ethyl]sulfanylphenyl]-2-fluoro-benzamide N-[4-[2-(5,6-dihydrobenzo[b][1]b…

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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)	6.25	16.06	-22.09	1	4	0	49	482.58	5	↓ MOL2 SDF SMILES Flexibase

22748978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-ethyl]sulfanylphenyl]-3-phenyl-prop-2-ena (E)-N-[4-[2-(5,6-dihydrobenzo[b]…

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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)	6.77	17.08	-18.15	1	4	0	49	490.628	6	↓ MOL2 SDF SMILES Flexibase

22753736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-ethyl]sulfanylphenyl]-3-methoxy-benzamide N-[4-[2-(5,6-dihydrobenzo[b][1]b…

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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)	6.16	15.19	-18.49	1	5	0	59	494.616	6	↓ MOL2 SDF SMILES Flexibase

22753831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-ethyl]sulfanylphenyl]-4-methoxy-benzamide N-[4-[2-(5,6-dihydrobenzo[b][1]b…

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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	15.2	-16.55	1	5	0	59	494.616	6	↓ MOL2 SDF SMILES Flexibase

22753837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-ethyl]sulfanylphenyl]-2-phenoxy-acetamide N-[4-[2-(5,6-dihydrobenzo[b][1]b…

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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)	6.10	16.37	-19.73	1	5	0	59	494.616	7	↓ MOL2 SDF SMILES Flexibase

22781152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6,11-dihydro-5H-benzo[b][1]benzazepin-9-yl)propanamide N-(6,11-dihydro-5H-benzo[b][1]be…

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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)	4.09	7.82	-12.98	2	3	0	41	266.344	2	↓ MOL2 SDF SMILES Flexibase

54712626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methyl-propan-1-one (2R)-3-chloro-1-(5,6-dihydrobenz…

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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)	4.53	11.17	-7.36	0	2	0	20	299.801	2	↓ MOL2 SDF SMILES Flexibase

54712627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methyl-propan-1-one (2S)-3-chloro-1-(5,6-dihydrobenz…

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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)	4.53	11.55	-7.34	0	2	0	20	299.801	2	↓ MOL2 SDF SMILES Flexibase

56897531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 98043-60-8; Cremin (TN); D01548; Mosapramine hydrochloride (JAN) 98043-60-8; Cremin (TN); D01548;…

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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)	5.16	12.09	-39.75	2	5	1	40	480.076	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.16	9.82	-7.53	1	5	0	39	479.068	4	↓ MOL2 SDF SMILES Flexibase

56897533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 98043-60-8; Cremin (TN); D01548; Mosapramine hydrochloride (JAN) 98043-60-8; Cremin (TN); D01548;…

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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)	5.16	12.09	-40.09	2	5	1	40	480.076	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.16	9.84	-7.69	1	5	0	39	479.068	4	↓ MOL2 SDF SMILES Flexibase

58325733

Analogs

35479587
35479608

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-ethyl]-3-methyl-4-phenyl-isoxazolo[3,4-d]pyridaz 6-[2-(5,6-dihydrobenzo[b][1]benz…

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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	13.5	-22.44	0	7	0	81	462.509	3	↓ MOL2 SDF SMILES Flexibase

61488593

Analogs

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Popular Name: (2S)-2-bromo-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-one (2S)-2-bromo-1-(5,6-dihydrobenzo…

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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)	4.78	11.64	-8.69	0	2	0	20	344.252	2	↓ MOL2 SDF SMILES Flexibase

61488594

Analogs

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Popular Name: (2R)-2-bromo-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-1-one (2R)-2-bromo-1-(5,6-dihydrobenzo…

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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)	4.78	11.54	-8.52	0	2	0	20	344.252	2	↓ MOL2 SDF SMILES Flexibase

1784752

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-diethyl-ammonium 4-(5,6-dihydrobenzo[b][1]benzaze…

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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)	5.18	3.33	-35.13	1	2	1	7	323.504	7	↓ MOL2 SDF SMILES Flexibase

1789572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(11-benzoyl-5,6-dihydrobenzo[b][1]benzazepin-9-yl)amino]-2-keto-ethyl]-diethyl-ammonium [2-[(11-benzoyl-5,6-dihydrobenzo…

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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)	5.20	1.83	-50.58	2	5	1	53	428.556	6	↓ MOL2 SDF SMILES Flexibase

2791608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(difluoromethyl)pyrazol-3-yl]-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone [1-(difluoromethyl)pyrazol-3-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)	4.14	3.75	-13.5	0	4	0	38	339.345	2	↓ MOL2 SDF SMILES Flexibase

14255454

Analogs

39981982
39981984

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(bis(2-furylmethyl)amino)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone 2-(bis(2-furylmethyl)amino)-1-(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)	4.52	12.67	-15.33	0	5	0	50	412.489	6	↓ MOL2 SDF SMILES Flexibase

5197974

Analogs

9057547
26746535

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-diethylaminopropanoylBLAHyl)-2-methyl-propanamide N-(3-diethylaminopropanoylBLAHyl…

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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)	4.51	2.17	-43.68	2	5	1	53	408.566	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11996
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 = 11996 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11996&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": "11996"        

    });
</script>

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Physical Representations