ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62940091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(5-amino-2-methyl-3-pyridyl)metha [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.24	5.06	-38.84	3	5	1	64	275.376	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.24	5.46	-83.85	4	5	2	65	276.384	1	↓ MOL2 SDF SMILES Flexibase

62940092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(5-amino-2-methyl-3-pyridyl)metha [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.24	5.47	-37.19	3	5	1	64	275.376	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.24	5.88	-81.19	4	5	2	65	276.384	1	↓ MOL2 SDF SMILES Flexibase

62943435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]pyridine-2-carboxylic 5-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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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)	-0.14	6.97	-69.79	1	6	0	78	289.335	2	↓ MOL2 SDF SMILES Flexibase

62943436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]pyridine-2-carboxylic 5-[(9aS)-1,3,4,5,7,8,9,9a-octahy…

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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)	-0.14	7.32	-70.36	1	6	0	78	289.335	2	↓ MOL2 SDF SMILES Flexibase

62943543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-amino-5-bromo-3-pyridyl)methan [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.95	6.08	-37.62	3	5	1	64	340.245	1	↓ MOL2 SDF SMILES Flexibase

62943544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-amino-5-bromo-3-pyridyl)methan [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.95	6.59	-35.9	3	5	1	64	340.245	1	↓ MOL2 SDF SMILES Flexibase

62943555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[6-(methylamino)-3-pyridyl]methan [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.42	6.15	-40.48	2	5	1	50	275.376	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	6.62	-84.67	3	5	2	51	276.384	2	↓ MOL2 SDF SMILES Flexibase

62943556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[6-(methylamino)-3-pyridyl]methan [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.42	6.5	-40.69	2	5	1	50	275.376	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	6.97	-81.44	3	5	2	51	276.384	2	↓ MOL2 SDF SMILES Flexibase

62943557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[6-(ethylamino)-3-pyridyl]methano [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.80	6.95	-40.1	2	5	1	50	289.403	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	7.42	-84.93	3	5	2	51	290.411	3	↓ MOL2 SDF SMILES Flexibase

62943558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[6-(ethylamino)-3-pyridyl]methano [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.80	7.3	-40.38	2	5	1	50	289.403	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	7.77	-81.62	3	5	2	51	290.411	3	↓ MOL2 SDF SMILES Flexibase

62943559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[5-chloro-6-(methylamino)-3-pyrid [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.02	7	-38.39	2	5	1	50	309.821	2	↓ MOL2 SDF SMILES Flexibase

62943560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[5-chloro-6-(methylamino)-3-pyrid [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.02	7.35	-37.98	2	5	1	50	309.821	2	↓ MOL2 SDF SMILES Flexibase

62943571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(6-amino-3-pyridyl)methanone [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.04	5.23	-40.55	3	5	1	64	261.349	1	↓ MOL2 SDF SMILES Flexibase

62943572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(6-amino-3-pyridyl)methanone [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.04	5.58	-40.66	3	5	1	64	261.349	1	↓ MOL2 SDF SMILES Flexibase

62943573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[5-bromo-2-(methylamino)-3-pyridy [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	1.32	7.27	-37.71	2	5	1	50	354.272	2	↓ MOL2 SDF SMILES Flexibase

62943574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[5-bromo-2-(methylamino)-3-pyridy [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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)	1.32	7.79	-36.1	2	5	1	50	354.272	2	↓ MOL2 SDF SMILES Flexibase

62943607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-hydrazino-3-pyridyl)methanone [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	-0.25	5.35	-39.55	4	6	1	76	276.364	2	↓ MOL2 SDF SMILES Flexibase

62943608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-hydrazino-3-pyridyl)methanone [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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)	-0.25	5.84	-36.75	4	6	1	76	276.364	2	↓ MOL2 SDF SMILES Flexibase

62943609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(6-hydrazino-3-pyridyl)methanone [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	-0.20	5.14	-42.15	4	6	1	76	276.364	2	↓ MOL2 SDF SMILES Flexibase

62943610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(6-hydrazino-3-pyridyl)methanone [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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)	-0.20	5.48	-42.05	4	6	1	76	276.364	2	↓ MOL2 SDF SMILES Flexibase

62943611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(5-chloro-6-hydrazino-3-pyridyl)m [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.41	5.69	-39.67	4	6	1	76	310.809	2	↓ MOL2 SDF SMILES Flexibase

62943612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(5-chloro-6-hydrazino-3-pyridyl)m [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.41	6.03	-39.01	4	6	1	76	310.809	2	↓ MOL2 SDF SMILES Flexibase

62943617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(5-bromo-2-hydrazino-3-pyridyl)me [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.71	5.96	-39.32	4	6	1	76	355.26	2	↓ MOL2 SDF SMILES Flexibase

62943618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(5-bromo-2-hydrazino-3-pyridyl)me [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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)	0.71	6.43	-36.39	4	6	1	76	355.26	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 312735
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 = 312735 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=312735&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": "312735"        

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