ZINC 12

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ZINC Item

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32474336

Analogs

31821215
25265133
25265138

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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)	2.79	7.41	-8.99	1	3	0	42	268.36	4	↓ MOL2 SDF SMILES Flexibase

62034010

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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)	2.45	6.05	-40.01	3	4	1	55	288.346	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	5.57	-10.56	2	4	0	54	287.338	5	↓ MOL2 SDF SMILES Flexibase

62034011

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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)	2.45	6.04	-39.99	3	4	1	55	288.346	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	5.57	-10.54	2	4	0	54	287.338	5	↓ MOL2 SDF SMILES Flexibase

62034023

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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)	2.08	5.5	-10.6	3	4	0	68	273.311	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	6	-39.53	4	4	1	69	274.319	4	↓ MOL2 SDF SMILES Flexibase

62034024

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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)	2.08	5.5	-10.58	3	4	0	68	273.311	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	5.99	-39.51	4	4	1	69	274.319	4	↓ MOL2 SDF SMILES Flexibase

62034026

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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	6.41	-10.32	2	4	0	54	287.338	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	6.91	-37.31	3	4	1	55	288.346	5	↓ MOL2 SDF SMILES Flexibase

62034027

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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	6.41	-10.28	2	4	0	54	287.338	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	6.9	-37.26	3	4	1	55	288.346	5	↓ MOL2 SDF SMILES Flexibase

62034033

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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	6.01	-11.22	3	4	0	68	307.756	4	↓ MOL2 SDF SMILES Flexibase

62034034

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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	6.01	-11.25	3	4	0	68	307.756	4	↓ MOL2 SDF SMILES Flexibase

62034035

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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)	1.67	5.13	-40.94	4	4	1	69	274.319	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	4.65	-10.7	3	4	0	68	273.311	4	↓ MOL2 SDF SMILES Flexibase

62034036

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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)	1.67	5.12	-40.95	4	4	1	69	274.319	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	4.65	-10.7	3	4	0	68	273.311	4	↓ MOL2 SDF SMILES Flexibase

62034216

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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	4.44	-10.71	4	5	0	80	288.326	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	4.92	-40.14	5	5	1	81	289.334	5	↓ MOL2 SDF SMILES Flexibase

62034217

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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	4.44	-10.6	4	5	0	80	288.326	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	4.91	-40.24	5	5	1	81	289.334	5	↓ MOL2 SDF SMILES Flexibase

62034236

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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	5.41	-11.26	4	5	0	80	288.326	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	5.79	-38.22	5	5	1	81	289.334	5	↓ MOL2 SDF SMILES Flexibase

62034237

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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	5.41	-11.31	4	5	0	80	288.326	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	5.79	-38.11	5	5	1	81	289.334	5	↓ MOL2 SDF SMILES Flexibase

35367073

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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)	-0.10	1.08	-9.98	4	5	0	88	271.32	4	↓ MOL2 SDF SMILES Flexibase

35367074

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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)	-0.10	0.99	-10.09	4	5	0	88	271.32	4	↓ MOL2 SDF SMILES Flexibase

35367173

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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)	-0.15	0.49	-10.19	4	5	0	88	257.293	4	↓ MOL2 SDF SMILES Flexibase

35367174

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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)	-0.15	0.39	-10.28	4	5	0	88	257.293	4	↓ MOL2 SDF SMILES Flexibase

62035182

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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)	3.24	7.36	-8	1	3	0	42	337.192	4	↓ MOL2 SDF SMILES Flexibase

62035183

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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)	3.24	7.37	-7.99	1	3	0	42	337.192	4	↓ MOL2 SDF SMILES Flexibase

53348017

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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)	1.81	4.33	-11.47	1	5	0	60	286.331	6	↓ MOL2 SDF SMILES Flexibase

22681699

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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)	2.95	8.9	-39.45	2	4	1	46	332.855	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	7.35	-9.2	1	4	0	45	331.847	7	↓ MOL2 SDF SMILES Flexibase

22681702

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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)	2.95	9.07	-37.71	2	4	1	46	332.855	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	7.46	-8.03	1	4	0	45	331.847	7	↓ MOL2 SDF SMILES Flexibase

36756719

Analogs

31815153

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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)	1.57	6.31	-46.32	1	5	-1	82	287.27	5	↓ MOL2 SDF SMILES Flexibase

36756742

Analogs

48703493
31815153
7544985

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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)	1.52	6.28	-48.91	1	5	-1	82	287.27	5	↓ MOL2 SDF SMILES Flexibase

36756796

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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)	1.41	6.24	-46.86	1	5	-1	82	269.28	5	↓ MOL2 SDF SMILES Flexibase

22752116

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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	8.06	-37.14	2	4	1	46	298.41	7	↓ MOL2 SDF SMILES Flexibase

22752124

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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	8.13	-35.59	2	4	1	46	298.41	7	↓ MOL2 SDF SMILES Flexibase

68872908

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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)	1.63	6.09	-42.24	2	5	1	56	300.382	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	3.57	-9.42	1	5	0	54	299.374	6	↓ MOL2 SDF SMILES Flexibase

68872911

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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)	1.63	6.11	-42.71	2	5	1	56	300.382	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	3.68	-9.21	1	5	0	54	299.374	6	↓ MOL2 SDF SMILES Flexibase

58324460

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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)	2.84	2.92	-14.56	3	6	0	94	347.802	7	↓ MOL2 SDF SMILES Flexibase

58324462

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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)	2.84	2.93	-14.53	3	6	0	94	347.802	7	↓ MOL2 SDF SMILES Flexibase

60323236

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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)	3.98	6.37	-7.96	1	4	0	51	318.804	6	↓ MOL2 SDF SMILES Flexibase

13799108

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	550	0.37	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	7	0.48	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	40	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	550	0.37	Binding ≤ 1μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	7	0.48	Binding ≤ 1μM
CAH4_BOVIN	Q95323	Carbonic Anhydrase IV, Bovin	40	0.43	Binding ≤ 1μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	550	0.37	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	7	0.48	Binding ≤ 10μM
CAH4_BOVIN	Q95323	Carbonic Anhydrase IV, Bovin	40	0.43	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)	0.10	1.2	-53.01	3	8	-1	142	348.36	6	↓ MOL2 SDF SMILES Flexibase

62837664

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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)	0.05	3.9	-48.79	4	4	1	70	321.198	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.05	3.54	-6.44	3	4	0	68	320.19	4	↓ MOL2 SDF SMILES Flexibase

62837665

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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)	0.05	3.9	-48.8	4	4	1	70	321.198	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.05	3.45	-5.98	3	4	0	68	320.19	4	↓ MOL2 SDF SMILES Flexibase

62837741

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.14	3.96	-47.84	4	4	1	70	256.329	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.14	3.52	-7.85	3	4	0	68	255.321	4	↓ MOL2 SDF SMILES Flexibase

62837742

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.14	3.96	-47.76	4	4	1	70	256.329	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.14	3.61	-8.1	3	4	0	68	255.321	4	↓ MOL2 SDF SMILES Flexibase

62837835

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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)	-0.81	1.85	-50.92	5	5	1	90	258.301	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.81	1.5	-10.7	4	5	0	88	257.293	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.81	2.5	-50.89	3	5	-1	91	256.285	4	↓ MOL2 SDF SMILES Flexibase

62837836

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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)	-0.81	1.84	-50.39	5	5	1	90	258.301	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.81	2.4	-52.1	3	5	-1	91	256.285	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.81	2.86	-39.48	4	5	0	92	257.293	4	↓ MOL2 SDF SMILES Flexibase

62838079

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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	3.31	-48.78	4	4	1	70	242.302	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.93	2.94	-8.9	3	4	0	68	241.294	4	↓ MOL2 SDF SMILES Flexibase

62838080

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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	3.31	-48.78	4	4	1	70	242.302	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.93	2.86	-8.62	3	4	0	68	241.294	4	↓ MOL2 SDF SMILES Flexibase

62838273

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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	3.9	-48.39	4	4	1	70	256.329	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.87	3.54	-8.56	3	4	0	68	255.321	4	↓ MOL2 SDF SMILES Flexibase

62838274

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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	3.9	-48.44	4	4	1	70	256.329	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.87	3.45	-8.47	3	4	0	68	255.321	4	↓ MOL2 SDF SMILES Flexibase

66444539

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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)	2.76	8.33	-9.36	1	5	0	68	326.396	6	↓ MOL2 SDF SMILES Flexibase

66444541

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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)	2.76	8.39	-9.33	1	5	0	68	326.396	6	↓ MOL2 SDF SMILES Flexibase

66856934

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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)	2.61	10.3	-11.51	0	6	0	69	356.422	8	↓ MOL2 SDF SMILES Flexibase

66856935

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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)	2.61	10.14	-11.59	0	6	0	69	356.422	8	↓ MOL2 SDF SMILES Flexibase

69745100

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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)	1.96	5.16	-7.28	2	6	0	89	342.395	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11455
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 = 11455 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11455&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": "11455"        

    });
</script>

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