ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36755036

Analogs

13469330
5177860

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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)	4.32	8.23	-10.22	1	3	0	46	297.185	4	↓ MOL2 SDF SMILES Flexibase

36755060

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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)	4.34	8.08	-10.5	1	3	0	46	276.767	3	↓ MOL2 SDF SMILES Flexibase

36755062

Analogs

16857201

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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)	3.85	7.63	-11.5	1	3	0	46	260.312	3	↓ MOL2 SDF SMILES Flexibase

36755064

Analogs

16857201

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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	8.19	-10.64	1	3	0	46	321.218	3	↓ MOL2 SDF SMILES Flexibase

36755068

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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)	4.97	8.5	-10.06	1	3	0	46	311.212	3	↓ MOL2 SDF SMILES Flexibase

36755110

Analogs

16857201
13469330

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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)	4.37	8.09	-10.66	1	3	0	46	276.767	3	↓ MOL2 SDF SMILES Flexibase

36755112

Analogs

16857201
18176726

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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)	3.69	7.56	-9.59	1	3	0	46	242.322	3	↓ MOL2 SDF SMILES Flexibase

36755137

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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)	3.19	7.03	-10.9	1	3	0	46	248.713	3	↓ MOL2 SDF SMILES Flexibase

36755139

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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)	2.70	6.59	-11.85	1	3	0	46	232.258	3	↓ MOL2 SDF SMILES Flexibase

36755141

Analogs

16857201
17059756

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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)	3.35	7.14	-11	1	3	0	46	293.164	3	↓ MOL2 SDF SMILES Flexibase

36755144

Analogs

13469330

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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	7.45	-10.37	1	3	0	46	283.158	3	↓ MOL2 SDF SMILES Flexibase

36755183

Analogs

16857201
13469330

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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)	3.22	7.04	-11.02	1	3	0	46	248.713	3	↓ MOL2 SDF SMILES Flexibase

36755184

Analogs

16857201

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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)	2.54	6.52	-10	1	3	0	46	214.268	3	↓ MOL2 SDF SMILES Flexibase

36755204

Analogs

23380226

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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)	3.68	7.69	-10.6	1	3	0	46	262.74	3	↓ MOL2 SDF SMILES Flexibase

36755206

Analogs

16857201

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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)	3.19	7.25	-11.57	1	3	0	46	246.285	3	↓ MOL2 SDF SMILES Flexibase

36755207

Analogs

16857201

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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	7.81	-10.76	1	3	0	46	307.191	3	↓ MOL2 SDF SMILES Flexibase

36755211

Analogs

13469330
18180726
5177860

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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)	4.31	8.12	-10.11	1	3	0	46	297.185	3	↓ MOL2 SDF SMILES Flexibase

36755253

Analogs

16857201
13469330

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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)	3.70	7.7	-10.76	1	3	0	46	262.74	3	↓ MOL2 SDF SMILES Flexibase

36755255

Analogs

16857201
18176726

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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)	3.02	7.18	-9.71	1	3	0	46	228.295	3	↓ MOL2 SDF SMILES Flexibase

23367185

Analogs

23367188

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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)	1.89	4.13	-10.49	3	4	0	72	257.337	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	4.53	-54.64	4	4	1	73	258.345	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	3.45	-61.09	3	4	0	76	257.337	4	↓ MOL2 SDF SMILES Flexibase

23367188

Analogs

23367185

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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)	1.89	4.14	-10.44	3	4	0	72	257.337	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	4.53	-54.31	4	4	1	73	258.345	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	3.46	-59.82	3	4	0	76	257.337	4	↓ MOL2 SDF SMILES Flexibase

62607025

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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)	2.12	4.39	-13.32	3	4	0	72	253.664	2	↓ MOL2 SDF SMILES Flexibase

62607069

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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	6.28	-11.27	1	3	0	46	252.676	2	↓ MOL2 SDF SMILES Flexibase

62607070

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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	7.79	-10.83	1	3	0	46	280.73	4	↓ MOL2 SDF SMILES Flexibase

62607073

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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)	4.46	8.06	-10.57	1	3	0	46	294.757	3	↓ MOL2 SDF SMILES Flexibase

62607077

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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)	3.31	7.01	-10.98	1	3	0	46	266.703	3	↓ MOL2 SDF SMILES Flexibase

62607079

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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)	3.79	7.68	-10.69	1	3	0	46	280.73	3	↓ MOL2 SDF SMILES Flexibase

62607080

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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)	2.29	5.64	-11.47	1	3	0	46	238.649	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	3.49	-42.41	0	3	-1	49	237.641	2	↓ MOL2 SDF SMILES Flexibase

62607083

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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)	3.11	6.87	-11.05	1	3	0	46	266.703	2	↓ MOL2 SDF SMILES Flexibase

62607085

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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)	3.58	7.58	-11.06	1	3	0	46	280.73	3	↓ MOL2 SDF SMILES Flexibase

62607094

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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)	2.71	5.31	-12.4	1	4	0	55	282.702	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	3.2	-45.91	0	4	-1	58	281.694	4	↓ MOL2 SDF SMILES Flexibase

62607097

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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)	3.70	8.22	-10.25	1	3	0	46	294.757	3	↓ MOL2 SDF SMILES Flexibase

62608451

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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)	2.09	7.54	-56.67	1	5	-1	86	309.704	4	↓ MOL2 SDF SMILES Flexibase

62608676

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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)	1.85	7.17	-61.27	1	5	-1	86	281.65	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.2	-122.07	0	5	-2	89	280.642	3	↓ MOL2 SDF SMILES Flexibase

62608680

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Popular Name: ethyl ethyl

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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	8.16	-14.94	1	5	0	72	310.712	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	6.2	-49.47	0	5	-1	75	309.704	5	↓ MOL2 SDF SMILES Flexibase

13683427

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
RNH1-1-E	Ribonuclease H1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2100	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
RNH1_HUMAN	O60930	Ribonuclease H1, Human	2100	0.44	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)	1.26	4.5	-56.65	2	6	-1	106	245.214	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	1.1	-112.68	1	6	-2	109	244.206	3	↓ MOL2 SDF SMILES Flexibase

16857201

Analogs

36755062
36755064
36755110
36755112
36755141

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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)	1.97	5.49	-10.63	1	3	0	46	200.241	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	4.43	-42.48	0	3	-1	49	199.233	2	↓ MOL2 SDF SMILES Flexibase

16857202

Analogs

38003894
38003918
38003921
44266148
44266154

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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)	2.34	6.38	-10.18	1	3	0	46	214.268	2	↓ MOL2 SDF SMILES Flexibase

16857203

Analogs

38003894
38003898
38003902
38003918
38003919

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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)	2.81	7.08	-10.16	1	3	0	46	228.295	3	↓ MOL2 SDF SMILES Flexibase

16857214

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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)	3.05	8.52	-67.59	1	5	-1	86	313.377	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	7.5	-130.25	0	5	-2	89	312.369	7	↓ MOL2 SDF SMILES Flexibase

16857215

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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)	3.05	7.74	-68.21	1	5	-1	86	313.377	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	6.72	-132.51	0	5	-2	89	312.369	7	↓ MOL2 SDF SMILES Flexibase

16857246

Analogs

44267710
53132373
53136467

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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)	1.84	5.6	-62.92	1	5	-1	86	271.296	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	4.57	-113.71	0	5	-2	89	270.288	5	↓ MOL2 SDF SMILES Flexibase

16857314

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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)	1.65	1.96	-48.5	1	4	-1	69	201.205	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.65	2	-51.17	1	4	-1	69	201.205	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	1.88	-31.38	2	4	0	70	202.213	2	↓ MOL2 SDF SMILES Flexibase

16857359

Analogs

44267702
44267706
53132369
53136463

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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	6.03	-61.21	1	5	-1	86	257.269	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	5.04	-118.84	0	5	-2	89	256.261	4	↓ MOL2 SDF SMILES Flexibase

16857700

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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)	0.93	5.57	-60.26	1	5	-1	86	243.242	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	4.44	-115.48	0	5	-2	89	242.234	4	↓ MOL2 SDF SMILES Flexibase

16857701

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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)	1.56	5.72	-52.44	1	5	-1	86	229.215	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	2.35	-110.19	0	5	-2	89	228.207	3	↓ MOL2 SDF SMILES Flexibase

62772791

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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	8.53	-8.29	1	3	0	46	270.376	3	↓ MOL2 SDF SMILES Flexibase

62772792

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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	7.31	-8.44	1	3	0	46	242.322	3	↓ MOL2 SDF SMILES Flexibase

62772793

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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)	3.45	8.15	-8.36	1	3	0	46	256.349	3	↓ MOL2 SDF SMILES Flexibase

62772794

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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	5.91	-8.75	1	3	0	46	214.268	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38177
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 = 38177 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38177&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": "38177"        

    });
</script>

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