ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

109

Analogs

4212236

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Popular Name: CL-206214 CL-206214

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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)	2.36	-3.64	-12.94	1	4	0	44	289.404	3	↓ MOL2 SDF SMILES Flexibase

145

Analogs

2266

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	8800	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	8800	0.35	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)	3.75	-0.95	-27.65	2	2	1	25	263.364	3	↓ MOL2 SDF SMILES Flexibase

201

Analogs

11616987

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Popular Name: SCH-12650 SCH-12650

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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)	1.38	-4.85	-26.78	3	4	1	59	288.758	3	↓ MOL2 SDF SMILES Flexibase

384

Analogs

4213542

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Popular Name: R-25540 R-25540

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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)	0.99	-2.64	-27.49	2	3	1	29	188.254	1	↓ MOL2 SDF SMILES Flexibase

440

Analogs

896621

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Popular Name: MAZINDOL MAZINDOL

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.63	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	18	0.54	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	45	0.51	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	248	0.46	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.58	Functional ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	43	0.52	Functional ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	94	0.49	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	94	0.49	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_RAT	P23977	Dopamine Transporter, Rat	12.94	0.55	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	22	0.54	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	18	0.54	Binding ≤ 1μM
Q9WTR4_RAT	Q9WTR4	Norepinephrine Transporter, Rat	0.8	0.64	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	50	0.51	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	231	0.46	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	22	0.54	Binding ≤ 10μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	12.94	0.55	Binding ≤ 10μM
Q9WTR4_RAT	Q9WTR4	Norepinephrine Transporter, Rat	0.8	0.64	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	18	0.54	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	231	0.46	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	50	0.51	Binding ≤ 10μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	42.6	0.52	Functional ≤ 10μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	8.4	0.57	Functional ≤ 10μM
Z80936	Z80936	HEK293 (Embryonic Kidney Fibroblasts)	4.9	0.58	Functional ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	4.9	0.58	Functional ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	94	0.49	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)	2.52	-3.46	-30.23	2	3	1	37	285.754	1	↓ MOL2 SDF SMILES Flexibase

505

Analogs

13282578

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Popular Name: DG-5128 DG-5128

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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	-2.26	-30.71	2	3	1	38	252.341	4	↓ MOL2 SDF SMILES Flexibase

547

Analogs

4213983

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Popular Name: R-29860 R-29860

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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)	2.02	7.31	-38.07	1	5	1	63	250.303	2	↓ MOL2 SDF SMILES Flexibase

569

Analogs

2021122

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Popular Name: PR-879317A PR-879317A

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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)	2.13	-1.19	-25.39	1	4	1	36	261.345	3	↓ MOL2 SDF SMILES Flexibase

6051046

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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)	0.12	-1.51	-14.89	2	7	0	85	254.29	4	↓ MOL2 SDF SMILES Flexibase

6051047

Analogs

6639288
6639328
6639332

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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)	0.12	-2.47	-12.66	2	7	0	85	254.29	4	↓ MOL2 SDF SMILES Flexibase

6051048

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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)	0.12	-2.51	-12.78	2	7	0	85	254.29	4	↓ MOL2 SDF SMILES Flexibase

6051049

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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)	0.12	-1.36	-14.83	2	7	0	85	254.29	4	↓ MOL2 SDF SMILES Flexibase

6051173

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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)	4.69	-1.17	-10.89	0	4	0	41	382.529	8	↓ MOL2 SDF SMILES Flexibase

9421848

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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)	3.77	9.62	-17.99	0	5	0	67	428.579	7	↓ MOL2 SDF SMILES Flexibase

9422031

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	7.72	-13.78	0	5	0	59	420.531	6	↓ MOL2 SDF SMILES Flexibase

9422032

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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)	3.60	6.69	-14.63	0	5	0	59	420.531	6	↓ MOL2 SDF SMILES Flexibase

9422033

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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)	3.60	-5.44	-14.76	0	5	0	58	420.531	6	↓ MOL2 SDF SMILES Flexibase

9422034

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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)	3.60	-4.92	-15.9	0	5	0	58	420.531	6	↓ MOL2 SDF SMILES Flexibase

49916582

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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	8.34	-44.98	2	7	0	83	435.327	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	7.46	-15.21	1	7	0	81	434.319	6	↓ MOL2 SDF SMILES Flexibase

33819065

Analogs

33819066
28112163

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
A3EZI9-2-V	Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral	Viruses	7000	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
A3EZI9_9HEPC	A3EZI9	Hepatitis C Virus NS3 Protease/helicase, 9hepc	7000	0.19	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)	5.01	14.95	-238.11	6	6	4	61	520.81	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	15.14	-153.82	6	6	3	61	519.802	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.01	12.72	-141.67	5	6	3	60	519.802	6	↓ MOL2 SDF SMILES Flexibase

33819066

Analogs

33819065

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
A3EZI9-2-V	Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral	Viruses	7000	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
A3EZI9_9HEPC	A3EZI9	Hepatitis C Virus NS3 Protease/helicase, 9hepc	7000	0.19	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)	5.01	14.6	-238.05	6	6	4	61	520.81	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	14.71	-154.32	6	6	3	61	519.802	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	14.71	-153.35	6	6	3	61	519.802	6	↓ MOL2 SDF SMILES Flexibase

34560610

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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)	2.37	7.34	-33.78	3	4	1	55	309.187	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	6.76	-14.14	2	4	0	53	308.179	1	↓ MOL2 SDF SMILES Flexibase

34560932

Analogs

14042

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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)	0.82	4.73	-33.42	4	5	1	67	202.241	2	↓ MOL2 SDF SMILES Flexibase

34753208

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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)	1.17	1.03	-49.87	2	6	0	83	283.353	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.17	0.96	-39.42	3	6	1	81	284.361	5	↓ MOL2 SDF SMILES Flexibase

34753212

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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)	0.56	1.84	-41.71	3	6	0	86	254.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	1.66	-40.18	4	6	1	84	255.323	4	↓ MOL2 SDF SMILES Flexibase

20120581

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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)	-1.01	1.77	-49.8	2	10	-1	122	309.335	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.01	2.1	-15.95	3	10	0	124	310.343	2	↓ MOL2 SDF SMILES Flexibase

20120582

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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)	-1.01	2.6	-53.28	2	10	-1	122	309.335	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.01	2.92	-18.03	3	10	0	124	310.343	2	↓ MOL2 SDF SMILES Flexibase

20120583

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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)	-1.01	2.6	-53.55	2	10	-1	122	309.335	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.01	2.92	-18.11	3	10	0	124	310.343	2	↓ MOL2 SDF SMILES Flexibase

20120584

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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)	-1.01	1.73	-49.83	2	10	-1	122	309.335	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.01	2.06	-16.05	3	10	0	124	310.343	2	↓ MOL2 SDF SMILES Flexibase

71497414

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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	4.38	-35.23	2	2	1	26	179.218	2	↓ MOL2 SDF SMILES Flexibase

20130129

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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)	4.39	14.42	-99.4	2	4	2	27	362.521	5	↓ MOL2 SDF SMILES Flexibase

71500285

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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)	2.51	5.63	-30.57	2	2	1	26	189.282	2	↓ MOL2 SDF SMILES Flexibase

71511376

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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)	2.88	5.62	-34.15	2	2	1	26	209.7	3	↓ MOL2 SDF SMILES Flexibase

71518579

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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)	2.43	4.8	-25.61	2	2	1	26	213.663	2	↓ MOL2 SDF SMILES Flexibase

71520465

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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)	2.10	3.76	-37.51	2	4	1	44	219.264	3	↓ MOL2 SDF SMILES Flexibase

71522364

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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)	1.73	3	-28.78	2	4	1	44	221.28	4	↓ MOL2 SDF SMILES Flexibase

71532011

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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)	1.59	4.32	-29.43	2	2	1	26	226.097	1	↓ MOL2 SDF SMILES Flexibase

71532016

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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	4.16	-26.07	2	2	1	26	226.097	1	↓ MOL2 SDF SMILES Flexibase

71533885

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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)	2.97	5.28	-36.71	2	2	1	26	230.118	2	↓ MOL2 SDF SMILES Flexibase

71551699

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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	10.96	-31.8	1	4	1	36	392.495	5	↓ MOL2 SDF SMILES Flexibase

71551700

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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	10.96	-31.92	1	4	1	36	392.495	5	↓ MOL2 SDF SMILES Flexibase

36112851

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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)	0.21	9.16	-52.45	2	8	1	94	470.553	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	9.94	-35.61	1	8	0	97	469.545	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.43	12.14	-74.66	3	8	2	92	471.561	4	↓ MOL2 SDF SMILES Flexibase

36126627

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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)	1.29	6.85	-96.01	5	5	2	66	348.466	4	↓ MOL2 SDF SMILES Flexibase

36126628

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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)	1.29	6.75	-100.32	5	5	2	66	348.466	4	↓ MOL2 SDF SMILES Flexibase

36126646

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	840	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	840	0.37	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	840	0.37	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)	4.16	9.29	-32.14	2	3	1	35	394.72	5	↓ MOL2 SDF SMILES Flexibase

36126791

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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)	0.99	9.12	-38.25	0	6	-1	54	256.336	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.99	9.91	-29.81	1	6	0	56	257.344	2	↓ MOL2 SDF SMILES Flexibase

20235411

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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)	3.63	9.75	-20.13	1	9	0	110	504.597	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	9.37	-59.04	0	9	-1	112	503.589	6	↓ MOL2 SDF SMILES Flexibase

20235415

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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)	3.63	9.6	-18.57	1	9	0	110	504.597	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	9.22	-59.06	0	9	-1	112	503.589	6	↓ MOL2 SDF SMILES Flexibase

20240064

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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)	3.03	11.29	-16.55	0	10	0	111	495.561	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	11.69	-43.93	1	10	1	112	496.569	7	↓ MOL2 SDF SMILES Flexibase

11999322

Analogs

9303976
9303977
9303978

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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)	2.93	-6.68	-13.9	0	4	0	50	401.351	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 93
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 = 93 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=93&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": "93"        

    });
</script>

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