ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53336011

Analogs

42463517
42463518
42463519
42463520
42463521

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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)	0.66	2.56	-46.29	3	3	1	40	213.345	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	4.03	-27.68	3	3	1	40	213.345	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	4.36	-111.97	4	3	2	41	214.353	3	↓ MOL2 SDF SMILES Flexibase

53336016

Analogs

42463517
42463518
42463519
42463520
42463521

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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)	0.66	2.76	-42.93	3	3	1	40	213.345	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	4.26	-25.13	3	3	1	40	213.345	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	4.7	-116.46	4	3	2	41	214.353	3	↓ MOL2 SDF SMILES Flexibase

53338567

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)	0.31	0.79	-44.11	3	3	1	40	199.318	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	3.77	-25.42	3	3	1	40	199.318	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.31	2.91	-107.88	4	3	2	41	200.326	2	↓ MOL2 SDF SMILES Flexibase

53338570

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)	0.31	1.22	-41.97	3	3	1	40	199.318	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	3.11	-27.81	3	3	1	40	199.318	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.31	3.44	-105.84	4	3	2	41	200.326	2	↓ MOL2 SDF SMILES Flexibase

53338573

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)	0.31	1.64	-37.79	3	3	1	40	199.318	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	3.46	-28.28	3	3	1	40	199.318	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.31	3.79	-101.17	4	3	2	41	200.326	2	↓ MOL2 SDF SMILES Flexibase

53338574

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)	0.31	1.79	-36.12	3	3	1	40	199.318	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	3.48	-28.21	3	3	1	40	199.318	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.31	3.8	-105.51	4	3	2	41	200.326	2	↓ MOL2 SDF SMILES Flexibase

53650728

Analogs

42463948
42463950
42463952
42463954
42463956

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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)	1.42	5.17	-36.45	2	3	1	29	227.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	7.04	-109.36	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase

53650730

Analogs

43965783
43965785
43965789
43965802
43965804

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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)	1.42	4.75	-32.2	2	3	1	29	227.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	6.69	-104.65	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase

53651177

Analogs

42463956
42463958
42468084
42468087
43965783

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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)	1.92	5.94	-37.23	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	7.79	-111.75	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase

53651179

Analogs

42463956
42463958
42468084
42468087
43965783

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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)	1.92	5.51	-32.71	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	7.45	-106.75	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase

53651581

Analogs

42463956
42463958
42468084
42468087
43965783

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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)	2.07	5.71	-34.83	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	7.56	-108.62	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53651584

Analogs

42463956
42463958
42468084
42468087
43965783

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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)	2.07	5.2	-30.59	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	7.24	-103.18	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53652563

Analogs

43965783
43965785
43965789
43965802
43965804

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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)	2.58	6.08	-33.08	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	7.98	-106.36	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53652566

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)	2.58	5.65	-28.92	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	7.63	-101.88	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53653010

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)	2.17	6.63	-37.16	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	8.49	-112.92	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

53653012

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)	2.17	6.08	-32.56	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	8.15	-107.2	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

53653455

Analogs

42463956
42463958
42468084
42468087
43965783

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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)	1.03	4.32	-36.61	2	4	1	38	257.398	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	3.67	-3.05	1	4	0	34	256.39	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.03	6.18	-107.88	3	4	2	40	258.406	7	↓ MOL2 SDF SMILES Flexibase

53653459

Analogs

42463956
42463958
42468084
42468087
43965783

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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)	1.03	3.9	-32.46	2	4	1	38	257.398	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	2.22	-3.17	1	4	0	34	256.39	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.03	5.84	-105.64	3	4	2	40	258.406	7	↓ MOL2 SDF SMILES Flexibase

53654003

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)	1.30	4.13	-37.55	2	3	1	29	227.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	6.43	-94.7	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase

53654006

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)	1.30	4.21	-37.52	2	3	1	29	227.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	6.47	-93.27	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase

53654593

Analogs

42466483
42466485
42471338
42471341

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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)	1.80	4.88	-38.51	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	7.18	-96.5	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase

53654595

Analogs

42466483
42466485
42471338
42471341

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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)	1.80	4.96	-38.33	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	7.23	-95.06	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase

53655350

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)	1.95	4.65	-36.29	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	6.95	-94.24	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53655356

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)	1.95	4.74	-36.19	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	6.99	-92.79	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53657070

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)	2.46	5.07	-34.9	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	7.37	-93.59	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53657073

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)	2.46	5.15	-34.77	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	7.4	-92.06	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53657751

Analogs

42466483
42466485
42471338
42471341

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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)	2.05	5.57	-38.46	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	7.88	-97.34	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

53657753

Analogs

42466483
42466485
42471338
42471341

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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)	2.05	5.66	-38.27	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	7.92	-95.98	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

53658369

Analogs

42466483
42466485
42471338
42471341

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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)	0.91	5.57	-95.39	3	4	2	40	258.406	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	4.22	-31.73	2	4	1	35	257.398	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	3.26	-37.58	2	4	1	38	257.398	7	↓ MOL2 SDF SMILES Flexibase

53658373

Analogs

42466483
42466485
42471338
42471341

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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)	0.91	5.61	-93.85	3	4	2	40	258.406	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	4.39	-31.43	2	4	1	35	257.398	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	3.35	-37.85	2	4	1	38	257.398	7	↓ MOL2 SDF SMILES Flexibase

53658933

Analogs

42466479
42466481
42471333
42471336

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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)	1.30	6.46	-91.99	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	4.14	-38.02	2	3	1	29	227.372	5	↓ MOL2 SDF SMILES Flexibase

53658937

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42466479
42466481
42471333
42471336

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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)	1.30	6.49	-91.65	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	4.26	-38.09	2	3	1	29	227.372	5	↓ MOL2 SDF SMILES Flexibase

53659337

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42466479
42466481
42471333
42471336

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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)	1.80	7.21	-93.69	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	4.9	-38.95	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase

53659342

Analogs

42466479
42466481
42471333
42471336

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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)	1.80	7.24	-93.42	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	5.01	-39	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase

53659697

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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)	1.95	6.98	-91.67	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	4.67	-36.71	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase

53659700

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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)	1.95	7	-91.31	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	4.78	-36.75	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase

53660439

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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	7.43	-90.48	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.2	-35.28	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase

53660443

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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	7.43	-90.82	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.18	-35.51	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase

53660709

Analogs

42464362
42464364
42466479
42466481
42468761

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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)	2.05	7.9	-94.61	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	5.59	-38.79	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase

53660711

Analogs

42464362
42464364
42468761

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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)	2.05	7.93	-94.2	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	5.71	-38.94	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase

53660921

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42464362
42464364
42468761

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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)	0.91	5.58	-91.78	3	4	2	40	258.406	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	3.28	-38.19	2	4	1	38	257.398	7	↓ MOL2 SDF SMILES Flexibase

53660923

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42464362
42464364
42468761

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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)	0.91	5.61	-91.6	3	4	2	40	258.406	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	3.4	-38.29	2	4	1	38	257.398	7	↓ MOL2 SDF SMILES Flexibase

52347013

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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)	1.34	5.21	-94.36	4	3	2	41	228.38	4	↓ MOL2 SDF SMILES Flexibase

52347014

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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)	1.34	5.25	-94.78	4	3	2	41	228.38	4	↓ MOL2 SDF SMILES Flexibase

52347015

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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)	1.34	5.17	-94.33	4	3	2	41	228.38	4	↓ MOL2 SDF SMILES Flexibase

52347016

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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)	1.34	5.16	-94.55	4	3	2	41	228.38	4	↓ MOL2 SDF SMILES Flexibase

52347056

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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)	2.32	7.04	-89.62	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

52347057

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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)	2.32	7.13	-90.18	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

52347058

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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)	2.32	7.05	-89.87	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

52347059

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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)	2.32	7.04	-90.01	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28721
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 = 28721 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28721&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": "28721"        

    });
</script>

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