ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

6051272

Analogs

35115709
35115711
35115713
35115715
35115799

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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)	4.29	2.2	-59.75	0	4	-1	60	390.569	8	↓ MOL2 SDF SMILES Flexibase

6051273

Analogs

35115709
35115711
35115713
35115715
35115799

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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)	4.29	1.55	-60.33	0	4	-1	60	390.569	8	↓ MOL2 SDF SMILES Flexibase

6051303

Analogs

35115709
35115711
35115713
35115715
35115799

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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)	4.29	1.93	-42.89	0	4	-1	60	390.569	8	↓ MOL2 SDF SMILES Flexibase

6051304

Analogs

35115709
35115711
35115713
35115715
35115799

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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)	4.29	2.39	-58.91	0	4	-1	60	390.569	8	↓ MOL2 SDF SMILES Flexibase

44018237

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	5300	0.21	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	6000	0.21	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	1600	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80125	Z80125	DU-145 (Prostate Carcinoma)	5300	0.21	Functional ≤ 10μM
Z81170	Z81170	LNCaP (Prostate Carcinoma)	1600	0.23	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	6000	0.21	Functional ≤ 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)	9.02	17.36	-37.98	3	4	1	49	504.849	20	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	9.02	16.55	-9.42	2	4	0	44	503.841	20	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	9.02	17.33	-25.3	3	4	0	46	504.849	20	↓ MOL2 SDF SMILES Flexibase

44018239

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	5300	0.21	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	6000	0.21	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	1600	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80125	Z80125	DU-145 (Prostate Carcinoma)	5300	0.21	Functional ≤ 10μM
Z81170	Z81170	LNCaP (Prostate Carcinoma)	1600	0.23	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	6000	0.21	Functional ≤ 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)	9.02	17.32	-36.99	3	4	1	49	504.849	20	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	9.02	16.16	-10.61	2	4	0	44	503.841	20	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	9.02	16.95	-28	3	4	0	46	504.849	20	↓ MOL2 SDF SMILES Flexibase

52919761

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)	2.99	6.29	-42.17	2	2	1	26	224.349	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	4.94	-4.86	1	2	0	21	223.341	4	↓ MOL2 SDF SMILES Flexibase

52919762

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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)	2.99	6.32	-42.12	2	2	1	26	224.349	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	5.37	-4.74	1	2	0	21	223.341	4	↓ MOL2 SDF SMILES Flexibase

52921544

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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	4.94	-5.14	1	2	0	21	223.341	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	6.29	-41.39	2	2	1	26	224.349	4	↓ MOL2 SDF SMILES Flexibase

52921546

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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	5.37	-5.12	1	2	0	21	223.341	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	6.32	-40.88	2	2	1	26	224.349	4	↓ MOL2 SDF SMILES Flexibase

19438804

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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)	-0.34	4.24	-33.57	2	6	0	84	299.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.34	3.14	-47	1	6	-1	80	298.34	5	↓ MOL2 SDF SMILES Flexibase

19438806

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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)	-0.34	4.64	-38.35	2	6	0	84	299.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.34	3.65	-46.73	1	6	-1	80	298.34	5	↓ MOL2 SDF SMILES Flexibase

19438808

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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)	-0.34	4.62	-38.52	2	6	0	84	299.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.34	3.36	-44.41	1	6	-1	80	298.34	5	↓ MOL2 SDF SMILES Flexibase

19438810

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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)	-0.34	4.53	-36.52	2	6	0	84	299.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.34	3.6	-43.14	1	6	-1	80	298.34	5	↓ MOL2 SDF SMILES Flexibase

19995226

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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)	3.81	6.57	-33.48	2	3	0	57	309.334	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	5.63	-38.83	1	3	-1	52	308.326	4	↓ MOL2 SDF SMILES Flexibase

19995230

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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)	3.81	6.63	-38.15	2	3	0	57	309.334	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	5.79	-47.28	1	3	-1	52	308.326	4	↓ MOL2 SDF SMILES Flexibase

19995233

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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)	3.81	6.54	-36.97	2	3	0	57	309.334	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	5.25	-42.39	1	3	-1	52	308.326	4	↓ MOL2 SDF SMILES Flexibase

19995236

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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)	3.81	6.59	-32.99	2	3	0	57	309.334	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	5.53	-44.74	1	3	-1	52	308.326	4	↓ MOL2 SDF SMILES Flexibase

36210294

Analogs

36210296
36210298
36210300

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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)	0.59	5.31	-41.12	1	3	-1	52	287.158	2	↓ MOL2 SDF SMILES Flexibase

36210296

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36210298
36210300
36210294

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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)	0.59	5.64	-41.17	1	3	-1	52	287.158	2	↓ MOL2 SDF SMILES Flexibase

36210298

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36210300
36210294

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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)	0.59	5.54	-43.34	1	3	-1	52	287.158	2	↓ MOL2 SDF SMILES Flexibase

36210300

Analogs

36210294

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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)	0.59	5.63	-43.35	1	3	-1	52	287.158	2	↓ MOL2 SDF SMILES Flexibase

53943829

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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)	-0.23	2.31	-40.93	2	4	-1	72	224.261	2	↓ MOL2 SDF SMILES Flexibase

53943831

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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)	-0.23	2.57	-42.06	2	4	-1	72	224.261	2	↓ MOL2 SDF SMILES Flexibase

53943833

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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)	-0.23	2.27	-44.76	2	4	-1	72	224.261	2	↓ MOL2 SDF SMILES Flexibase

53943835

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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)	-0.23	2.55	-45.1	2	4	-1	72	224.261	2	↓ MOL2 SDF SMILES Flexibase

53943837

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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)	-0.13	3.68	-46.08	1	5	-1	71	268.314	4	↓ MOL2 SDF SMILES Flexibase

53943838

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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)	-0.13	4	-45.3	1	5	-1	71	268.314	4	↓ MOL2 SDF SMILES Flexibase

53943840

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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)	-0.13	3.71	-48.37	1	5	-1	71	268.314	4	↓ MOL2 SDF SMILES Flexibase

53943841

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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)	-0.13	3.99	-47.98	1	5	-1	71	268.314	4	↓ MOL2 SDF SMILES Flexibase

56894657

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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)	2.73	4.44	-3.94	1	1	0	12	199.706	1	↓ MOL2 SDF SMILES Flexibase

56894658

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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)	2.73	4.86	-3.71	1	1	0	12	199.706	1	↓ MOL2 SDF SMILES Flexibase

539190

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539192

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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)	2.48	4.57	-10.53	0	3	0	37	322.249	2	↓ MOL2 SDF SMILES Flexibase

539192

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539190

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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)	2.48	4.91	-11.77	0	3	0	37	322.249	2	↓ MOL2 SDF SMILES Flexibase

14007571

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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)	2.22	4.62	-7.26	1	3	0	38	223.297	3	↓ MOL2 SDF SMILES Flexibase

14007574

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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)	2.22	4.96	-8.05	1	3	0	38	223.297	3	↓ MOL2 SDF SMILES Flexibase

2788644

Analogs

4557537
2488650

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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)	-0.87	5.08	-77.22	2	6	-1	106	282.297	5	↓ MOL2 SDF SMILES Flexibase

2788645

Analogs

4557537
2488650

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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)	-0.87	4.94	-71.44	2	6	-1	106	282.297	5	↓ MOL2 SDF SMILES Flexibase

2788646

Analogs

4557537
2488650

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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)	-0.87	4.96	-71.52	2	6	-1	106	282.297	5	↓ MOL2 SDF SMILES Flexibase

2788647

Analogs

4557537
2488650

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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)	-0.87	5	-75.85	2	6	-1	106	282.297	5	↓ MOL2 SDF SMILES Flexibase

4890880

Analogs

19927297
19927300
19927439
19927442
4505868

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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)	3.10	0.74	-13.54	0	4	0	38	295.404	5	↓ MOL2 SDF SMILES Flexibase

4890885

Analogs

19927297
19927300
19927439
19927442
4505868

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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)	3.10	0.4	-11.76	0	4	0	38	295.404	5	↓ MOL2 SDF SMILES Flexibase

4890995

Analogs

27522066

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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)	4.25	1.37	-8.2	0	2	0	20	297.851	3	↓ MOL2 SDF SMILES Flexibase

4891001

Analogs

27522066

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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)	4.25	1.37	-8.18	0	2	0	20	297.851	3	↓ MOL2 SDF SMILES Flexibase

52530377

Analogs

4291753
4291754

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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)	-0.16	4.4	-43.18	1	4	-1	61	238.288	3	↓ MOL2 SDF SMILES Flexibase

52530378

Analogs

4291753
4291754

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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)	-0.16	4.72	-43.09	1	4	-1	61	238.288	3	↓ MOL2 SDF SMILES Flexibase

52530380

Analogs

4291753
4291754

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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)	-0.16	4.42	-46.05	1	4	-1	61	238.288	3	↓ MOL2 SDF SMILES Flexibase

52530381

Analogs

4291753
4291754

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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)	-0.16	4.7	-45.12	1	4	-1	61	238.288	3	↓ MOL2 SDF SMILES Flexibase

52530383

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)	-0.01	4.84	-39.58	1	3	-1	52	226.252	2	↓ MOL2 SDF SMILES Flexibase

52530385

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)	-0.01	5.28	-37.85	1	3	-1	52	226.252	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3200
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 = 3200 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3200&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": "3200"        

    });
</script>

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