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ZINC Item

Suppliers, Protomers, & Similar Substances

Analogs

1872015
33420303

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Popular Name: Benoxaprofen Benoxaprofen

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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	-0.61	-46.43	0	4	-1	66	300.721	3	↓ MOL2 SDF SMILES Flexibase

319

Analogs

2271
33420297

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Popular Name: Flunoxaprofen Flunoxaprofen

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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)	4.01	0.28	-46.64	0	4	-1	66	284.266	3	↓ MOL2 SDF SMILES Flexibase

39892717

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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)	5.19	8.42	-17.59	0	4	0	56	337.4	4	↓ MOL2 SDF SMILES Flexibase

5781397

Analogs

6262674

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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)	5.33	1.65	-10.04	0	3	0	49	288.35	3	↓ MOL2 SDF SMILES Flexibase

6050834

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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)	2.87	-3.88	-27.03	3	7	0	96	348.428	8	↓ MOL2 SDF SMILES Flexibase

6051078

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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)	2.80	-3.96	-14.66	2	5	0	67	233.271	4	↓ MOL2 SDF SMILES Flexibase

39892866

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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	8.4	-16.85	0	4	0	56	357.818	4	↓ MOL2 SDF SMILES Flexibase

6541013

Analogs

27521219
27521221
1117440

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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)	6.26	-1.21	-16.19	1	6	0	73	414.461	5	↓ MOL2 SDF SMILES Flexibase

6728014

Analogs

9668080

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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)	7.08	-0.19	-12.18	1	4	0	55	404.897	4	↓ MOL2 SDF SMILES Flexibase

39893030

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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)	5.79	8.74	-16.87	0	4	0	56	371.845	4	↓ MOL2 SDF SMILES Flexibase

39893087

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3076985

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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)	4.81	7.97	-17.64	0	4	0	56	323.373	4	↓ MOL2 SDF SMILES Flexibase

39893199

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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)	4.81	7.98	-17.61	0	4	0	56	323.373	4	↓ MOL2 SDF SMILES Flexibase

39893306

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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)	5.28	8.73	-17.25	0	4	0	56	337.4	5	↓ MOL2 SDF SMILES Flexibase

6729627

Analogs

6408640
6416134
6453108

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Popular Name: methyl 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)	3.40	5.5	-19.31	1	6	0	81	342.376	6	↓ MOL2 SDF SMILES Flexibase

61700077

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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)	4.71	6.69	-50.77	2	3	1	43	319.837	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	5.52	-8.34	1	3	0	38	318.829	4	↓ MOL2 SDF SMILES Flexibase

61700078

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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)	4.71	6.69	-49.99	2	3	1	43	319.837	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	5.52	-9.43	1	3	0	38	318.829	4	↓ MOL2 SDF SMILES Flexibase

61700079

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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	4.93	-56.66	3	3	1	54	305.81	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	4.62	-8.65	2	3	0	52	304.802	3	↓ MOL2 SDF SMILES Flexibase

61700080

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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	4.92	-55.82	3	3	1	54	305.81	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	4.59	-9.73	2	3	0	52	304.802	3	↓ MOL2 SDF SMILES Flexibase

61700081

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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)	4.84	6.79	-49.99	2	3	1	43	364.288	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.84	5.61	-8	1	3	0	38	363.28	4	↓ MOL2 SDF SMILES Flexibase

61700082

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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)	4.84	6.78	-50.62	2	3	1	43	364.288	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.84	5.61	-8.81	1	3	0	38	363.28	4	↓ MOL2 SDF SMILES Flexibase

61700083

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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)	2.59	5.02	-55.9	3	3	1	54	350.261	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	4.71	-8.33	2	3	0	52	349.253	3	↓ MOL2 SDF SMILES Flexibase

61700084

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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)	2.59	5.01	-56.59	3	3	1	54	350.261	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	4.67	-9.29	2	3	0	52	349.253	3	↓ MOL2 SDF SMILES Flexibase

7149864

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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)	3.46	7.04	-12.03	0	6	0	59	363.417	4	↓ MOL2 SDF SMILES Flexibase

7149976

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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	7.15	-13.78	0	5	0	50	351.381	3	↓ MOL2 SDF SMILES Flexibase

7150012

Analogs

26029773

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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)	4.11	6.67	-11.65	0	5	0	50	367.836	3	↓ MOL2 SDF SMILES Flexibase

7150049

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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	7.16	-10.65	0	5	0	50	367.836	3	↓ MOL2 SDF SMILES Flexibase

7150118

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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	8.08	-14.21	0	5	0	50	401.388	4	↓ MOL2 SDF SMILES Flexibase

7150144

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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)	4.26	8.22	-11.76	0	5	0	50	361.445	3	↓ MOL2 SDF SMILES Flexibase

7150236

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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	-3.12	-12.27	0	6	0	58	363.417	4	↓ MOL2 SDF SMILES Flexibase

7722189

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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)	4.30	0.1	-9.27	0	4	0	52	350.143	4	↓ MOL2 SDF SMILES Flexibase

8271512

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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)	4.92	0.22	-10.87	0	4	0	52	303.317	4	↓ MOL2 SDF SMILES Flexibase

8980663

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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	-8.51	-15.82	0	7	0	85	473.601	6	↓ MOL2 SDF SMILES Flexibase

8980706

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3362552

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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	-8.43	-19.76	1	8	0	101	483.571	6	↓ MOL2 SDF SMILES Flexibase

9421807

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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	-6.43	-14.61	2	6	0	92	414.87	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.15	-5.85	-47.38	1	6	-1	94	413.862	4	↓ MOL2 SDF SMILES Flexibase

9421812

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10120241

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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)	4.04	-4.89	-16.64	1	7	0	90	410.451	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	-4.31	-49.71	0	7	-1	92	409.443	6	↓ MOL2 SDF SMILES Flexibase

9421816

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8991566

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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)	5.46	-5.6	-13.64	2	6	0	92	408.479	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.46	-5.02	-46.4	1	6	-1	94	407.471	5	↓ MOL2 SDF SMILES Flexibase

9422005

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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	-2.37	-21.14	2	9	0	124	472.501	5	↓ MOL2 SDF SMILES Flexibase

9422042

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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	-0.16	-15.26	0	5	0	65	356.381	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	-1.02	-36.69	1	5	1	66	357.389	5	↓ MOL2 SDF SMILES Flexibase

9422044

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8992999

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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	-2.63	-21.33	2	9	0	124	458.474	5	↓ MOL2 SDF SMILES Flexibase

9422068

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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)	4.50	0.73	-12.02	0	5	0	65	382.419	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.50	0.84	-41.43	1	5	1	66	383.427	6	↓ MOL2 SDF SMILES Flexibase

61702073

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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)	3.84	4.36	-9.47	2	3	0	52	256.33	2	↓ MOL2 SDF SMILES Flexibase

9422325

Analogs

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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)	3.82	-0.49	-16.63	0	4	0	48	322.389	4	↓ MOL2 SDF SMILES Flexibase

9422334

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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)	3.41	-0.03	-15.91	0	6	0	74	386.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	0.07	-41.17	1	6	1	75	387.415	6	↓ MOL2 SDF SMILES Flexibase

10499088

Analogs

10824092
26159132

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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	-4.4	-16.37	1	7	0	76	401.47	5	↓ MOL2 SDF SMILES Flexibase

10499253

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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)	4.12	0.35	-14.85	1	6	0	81	404.394	8	↓ MOL2 SDF SMILES Flexibase

10500687

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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	-1.27	-10.3	1	5	0	64	282.299	5	↓ MOL2 SDF SMILES Flexibase

10501479

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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)	5.51	-5.98	-13.57	1	7	0	98	493.36	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.51	-5.53	-47.68	0	7	-1	100	492.352	7	↓ MOL2 SDF SMILES Flexibase

10501584

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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	-3.33	-14.74	1	7	0	98	426.425	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.80	-2.89	-47.74	0	7	-1	100	425.417	7	↓ MOL2 SDF SMILES Flexibase

50065294

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Popular Name: methyl 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)	1.87	5.94	-46.19	1	5	1	57	263.317	7	↓ MOL2 SDF SMILES Flexibase

27315904

Analogs

38452162

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-2-E	Neutrophil Elastase (cluster #2 Of 3), Eukaryotic	Eukaryotes	1	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE_HUMAN	P08246	Leukocyte Elastase, Human	1.3	0.30	Binding ≤ 1μM
ELNE_HUMAN	P08246	Leukocyte Elastase, Human	1.3	0.30	Binding ≤ 10μM

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)	2.07	4.26	-22.37	4	12	0	182	597.694	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 61
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 = 61 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=61&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": "61"        

    });
</script>

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