ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

223

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Popular Name: USAN) USAN)

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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)	3.88	10.12	-39.53	1	4	1	44	324.4	4	↓ MOL2 SDF SMILES Flexibase

11990553

Analogs

40168534
40168536
1951456

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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)	3.76	0.18	-16.28	1	6	0	78	401.846	8	↓ MOL2 SDF SMILES Flexibase

11991171

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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)	2.53	-0.97	-25.58	3	7	0	112	352.346	4	↓ MOL2 SDF SMILES Flexibase

11991172

Analogs

1292087

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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)	3.16	-1.11	-23.93	3	7	0	112	386.791	4	↓ MOL2 SDF SMILES Flexibase

11991173

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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)	2.59	-0.94	-25.44	3	8	0	121	382.372	5	↓ MOL2 SDF SMILES Flexibase

11992342

Analogs

9045190

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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)	4.64	4.29	-14.19	0	7	0	84	432.856	8	↓ MOL2 SDF SMILES Flexibase

36143096

Analogs

39119526
13608149
13491189

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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	6.16	-10.51	2	3	0	56	237.258	1	↓ MOL2 SDF SMILES Flexibase

36143224

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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	6.76	-9.53	2	3	0	56	271.703	1	↓ MOL2 SDF SMILES Flexibase

12000386

Analogs

40168078
40168281
40168479
40168664
40168865

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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)	4.02	3.39	-39.95	1	4	1	44	324.4	6	↓ MOL2 SDF SMILES Flexibase

12000394

Analogs

12000397
40167739
40167741
40167964
40167966

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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)	4.82	3.31	-15.24	0	5	0	60	399.874	6	↓ MOL2 SDF SMILES Flexibase

12000397

Analogs

40167739
40167741
40167964
40167966
40168165

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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)	4.82	3.3	-14.6	0	5	0	60	399.874	6	↓ MOL2 SDF SMILES Flexibase

12016249

Analogs

1961567

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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	1.19	-11.06	1	4	0	60	296.322	3	↓ MOL2 SDF SMILES Flexibase

36329376

Analogs

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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)	4.36	12.15	-19.55	1	6	0	86	407.466	9	↓ MOL2 SDF SMILES Flexibase

22754435

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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)	4.40	12.23	-58.33	2	5	1	64	393.507	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.40	9.88	-15.75	1	5	0	63	392.499	6	↓ MOL2 SDF SMILES Flexibase

22754440

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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)	4.40	12.55	-56.18	2	5	1	64	393.507	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.40	10.57	-15.96	1	5	0	63	392.499	6	↓ MOL2 SDF SMILES Flexibase

23028340

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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)	3.26	8.18	-16.4	1	4	0	59	293.322	2	↓ MOL2 SDF SMILES Flexibase

26143513

Analogs

34620698

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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)	5.26	9.43	-8.44	0	2	0	30	380.035	1	↓ MOL2 SDF SMILES Flexibase

26145441

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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)	4.41	9.5	-12.24	0	5	0	76	346.136	2	↓ MOL2 SDF SMILES Flexibase

13671996

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Popular Name: DNC012547 DNC012547

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	603	0.33	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3310	0.30	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3310	0.30	Binding ≤ 10μM
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	364	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	603	0.33	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	364	0.35	Binding ≤ 1μM
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	603	0.33	Binding ≤ 10μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	3310	0.30	Binding ≤ 10μM
AA2BR_RAT	P29276	Adenosine A2b Receptor, Rat	3310	0.30	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	364	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)	4.87	11.06	-12.74	0	5	0	58	354.402	7	↓ MOL2 SDF SMILES Flexibase

13671998

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1100	0.29	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3220	0.27	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3220	0.27	Binding ≤ 10μM
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	317	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	317	0.31	Binding ≤ 1μM
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	1100	0.29	Binding ≤ 10μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	3220	0.27	Binding ≤ 10μM
AA2BR_RAT	P29276	Adenosine A2b Receptor, Rat	3220	0.27	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	317	0.31	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)	6.38	13.47	-11.94	0	5	0	58	396.483	10	↓ MOL2 SDF SMILES Flexibase

13672217

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1890	0.33	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	748	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	748	0.36	Binding ≤ 1μM
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	1890	0.33	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	748	0.36	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)	4.22	8.12	-11.05	1	5	0	69	326.348	5	↓ MOL2 SDF SMILES Flexibase

57724522

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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)	3.57	9.13	-15.64	2	6	0	88	392.455	6	↓ MOL2 SDF SMILES Flexibase

57724525

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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)	3.57	9.13	-15.65	2	6	0	88	392.455	6	↓ MOL2 SDF SMILES Flexibase

58548006

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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)	3.07	7.24	-19.84	1	4	0	59	297.285	2	↓ MOL2 SDF SMILES Flexibase

58548093

Analogs

27860905

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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)	2.83	5.81	-11.7	2	5	0	75	297.31	3	↓ MOL2 SDF SMILES Flexibase

58554886

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80548-3-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 4), Other	Other	5000	0.30	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	5000	0.30	ADME/T ≤ 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)	2.95	6.83	-21.08	1	6	0	78	339.347	4	↓ MOL2 SDF SMILES Flexibase

58563691

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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	8.53	-19.99	1	5	0	69	377.318	4	↓ MOL2 SDF SMILES Flexibase

58563862

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80548-3-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 4), Other	Other	2000	0.38	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	2000	0.38	ADME/T ≤ 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)	2.53	3.81	-11.25	3	5	0	86	283.283	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	4.61	-62.91	2	5	-1	89	282.275	2	↓ MOL2 SDF SMILES Flexibase

58563865

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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	4.55	-10.88	3	4	0	76	271.247	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	5.35	-59.6	2	4	-1	79	270.239	1	↓ MOL2 SDF SMILES Flexibase

58563866

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80548-3-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 4), Other	Other	4000	0.38	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	4000	0.38	ADME/T ≤ 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)	2.66	4.58	-8.6	3	4	0	76	271.247	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.39	-53.21	2	4	-1	79	270.239	1	↓ MOL2 SDF SMILES Flexibase

58563900

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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)	2.92	6.9	-23.15	1	6	0	78	339.347	4	↓ MOL2 SDF SMILES Flexibase

58564006

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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)	2.92	7.53	-20.94	1	5	0	69	309.321	3	↓ MOL2 SDF SMILES Flexibase

58564008

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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	6.83	-21.78	1	6	0	78	339.347	4	↓ MOL2 SDF SMILES Flexibase

58564020

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	3900	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	3900	0.33	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)	3.39	5.52	-8.62	3	4	0	76	321.254	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	6.32	-51.91	2	4	-1	79	320.246	2	↓ MOL2 SDF SMILES Flexibase

58568462

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	8100	0.31	Functional ≤ 10μM
Z80548-3-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 4), Other	Other	2000	0.35	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	8100	0.31	Functional ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	2000	0.35	ADME/T ≤ 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)	3.37	5.52	-10.28	3	4	0	76	321.254	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	6.31	-52.57	2	4	-1	79	320.246	2	↓ MOL2 SDF SMILES Flexibase

58568550

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80548-3-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 4), Other	Other	10000	0.30	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	10000	0.30	ADME/T ≤ 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)	2.96	6.48	-20.93	1	5	0	69	309.321	3	↓ MOL2 SDF SMILES Flexibase

58568602

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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	3.89	-11.92	3	5	0	86	283.283	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.69	-63.79	2	5	-1	89	282.275	2	↓ MOL2 SDF SMILES Flexibase

58568690

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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	5.82	-13.26	2	5	0	75	297.31	3	↓ MOL2 SDF SMILES Flexibase

58568691

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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)	2.89	6.55	-12.42	2	4	0	65	285.274	2	↓ MOL2 SDF SMILES Flexibase

58568895

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80548-3-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 4), Other	Other	10000	0.28	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	10000	0.28	ADME/T ≤ 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)	3.83	8.18	-20.2	1	4	0	59	347.292	3	↓ MOL2 SDF SMILES Flexibase

58569306

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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	7.58	-21.49	1	5	0	69	327.311	3	↓ MOL2 SDF SMILES Flexibase

58569340

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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)	3.67	7.53	-10.4	2	4	0	65	335.281	3	↓ MOL2 SDF SMILES Flexibase

58569347

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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)	3.06	7.6	-19.75	1	5	0	69	327.311	3	↓ MOL2 SDF SMILES Flexibase

58569459

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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)	2.77	6.53	-11.38	2	4	0	65	267.284	2	↓ MOL2 SDF SMILES Flexibase

58569460

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7700	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425	Z50425	Plasmodium Falciparum	7700	0.33	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)	2.78	5.88	-13.73	2	5	0	75	297.31	3	↓ MOL2 SDF SMILES Flexibase

58569515

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	10000	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	10000	0.28	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)	3.80	8.19	-20.19	1	4	0	59	347.292	3	↓ MOL2 SDF SMILES Flexibase

539170

Analogs

135415

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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	3.14	-9.34	0	2	0	30	254.26	1	↓ MOL2 SDF SMILES Flexibase

13675690

Analogs

6582530

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Popular Name: DNC007312 DNC007312

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
A4-2-E	Beta Amyloid A4 Protein (cluster #2 Of 5), Eukaryotic	Eukaryotes	30	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
A4_HUMAN	P05067	Beta Amyloid A4 Protein, Human	22.6	0.54	Binding ≤ 1μM
A4_HUMAN	P05067	Beta Amyloid A4 Protein, Human	22.6	0.54	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)	4.65	8.2	-9.53	1	3	0	42	377.181	2	↓ MOL2 SDF SMILES Flexibase

13675691

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Popular Name: DNC007315 DNC007315

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
A4-2-E	Beta Amyloid A4 Protein (cluster #2 Of 5), Eukaryotic	Eukaryotes	16	0.52	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
A4_HUMAN	P05067	Beta Amyloid A4 Protein, Human	13.2	0.53	Binding ≤ 1μM
A4_HUMAN	P05067	Beta Amyloid A4 Protein, Human	13.2	0.53	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)	4.90	9.77	-9.47	0	3	0	33	391.208	2	↓ MOL2 SDF SMILES Flexibase

13675693

Analogs

6582530

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Popular Name: DNC007313 DNC007313

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
A4-1-E	Beta Amyloid A4 Protein (cluster #1 Of 5), Eukaryotic	Eukaryotes	77	0.52	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
A4_HUMAN	P05067	Beta Amyloid A4 Protein, Human	72.5	0.53	Binding ≤ 1μM
A4_HUMAN	P05067	Beta Amyloid A4 Protein, Human	72.5	0.53	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)	4.32	6.56	-9.78	1	3	0	50	364.138	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 178
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 = 178 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=178&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": "178"        

    });
</script>

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