ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

213

Analogs

29230271
29230278

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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)	4.44	1.75	-45.69	1	2	1	13	323.243	2	↓ MOL2 SDF SMILES Flexibase

485

Analogs

2038844

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Popular Name: INN) INN)

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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)	4.54	2.71	-48.31	1	3	1	22	346.878	5	↓ MOL2 SDF SMILES Flexibase

549

Analogs

1565207
19796033
19796035
32233028
32233030

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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)	2.55	8.1	-38.73	3	2	1	30	239.342	1	↓ MOL2 SDF SMILES Flexibase

802

Analogs

2017274
33605587
33605589
38622442
38622445

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Popular Name: AQ-110 AQ-110

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-3-E	Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	0.39	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	0.39	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	0.39	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	5000	0.30	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.30	Binding ≤ 10μM
DRD4-2-E	Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	5000	0.30	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.30	Binding ≤ 10μM
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.46	Functional ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.46	Functional ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.49	Functional ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	5000	0.30	Binding ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	710	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	100	0.39	Binding ≤ 1μM
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	31	0.42	Binding ≤ 1μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	31	0.42	Binding ≤ 1μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	100	0.39	Binding ≤ 1μM
ADRB3_RAT	P26255	Beta-3 Adrenergic Receptor, Rat	100	0.39	Binding ≤ 1μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	31	0.42	Binding ≤ 1μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	10000	0.28	Binding ≤ 10μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	10000	0.28	Binding ≤ 10μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	10000	0.28	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	10000	0.28	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	10000	0.28	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	10000	0.28	Binding ≤ 10μM
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	100	0.39	Binding ≤ 10μM
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	31	0.42	Binding ≤ 10μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	100	0.39	Binding ≤ 10μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	31	0.42	Binding ≤ 10μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	31	0.42	Binding ≤ 10μM
ADRB3_RAT	P26255	Beta-3 Adrenergic Receptor, Rat	100	0.39	Binding ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	5000	0.30	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	5000	0.30	Binding ≤ 10μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	5000	0.30	Binding ≤ 10μM
DRD4_RAT	P30729	Dopamine D4 Receptor, Rat	5000	0.30	Binding ≤ 10μM
DRD5_RAT	P25115	Dopamine D5 Receptor, Rat	5000	0.30	Binding ≤ 10μM
ADRB1_HUMAN	P08588	Beta-1 Adrenergic Receptor, Human	14	0.44	Functional ≤ 10μM
ADRB2_HUMAN	P07550	Beta-2 Adrenergic Receptor, Human	3.5	0.47	Functional ≤ 10μM
ADRB3_HUMAN	P13945	Beta-3 Adrenergic Receptor, Human	1.7	0.49	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	550	0.35	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)	2.12	-2.75	-54.23	4	6	1	84	346.403	5	↓ MOL2 SDF SMILES Flexibase

829

Analogs

1854204

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Popular Name: adol- adol-

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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)	2.80	0.52	-43.86	3	4	1	48	327.448	5	↓ MOL2 SDF SMILES Flexibase

857

Analogs

56583
56584
896041
4724964
4724966

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD4-2-E	Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	3100	0.39	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	3900	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	3900	0.38	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	3100	0.39	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)	2.00	-5.49	-48.74	5	4	1	77	272.324	2	↓ MOL2 SDF SMILES Flexibase

747022

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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)	4.28	11.21	-16.56	2	5	0	61	431.511	5	↓ MOL2 SDF SMILES Flexibase

747024

Analogs

35706679

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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)	4.17	11.45	-14.41	2	6	0	71	443.547	6	↓ MOL2 SDF SMILES Flexibase

747026

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)	4.75	11.65	-18.33	2	5	0	61	447.966	5	↓ MOL2 SDF SMILES Flexibase

747028

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)	4.79	-1.28	-13.79	2	5	0	61	447.966	5	↓ MOL2 SDF SMILES Flexibase

747030

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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)	3.53	-1.05	-14.26	2	5	0	61	379.504	5	↓ MOL2 SDF SMILES Flexibase

747032

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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)	4.05	11.8	-25.52	2	8	0	107	458.518	6	↓ MOL2 SDF SMILES Flexibase

747034

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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)	4.57	-0.81	-13.99	2	5	0	61	427.548	5	↓ MOL2 SDF SMILES Flexibase

747036

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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)	2.44	-1.5	-15	2	5	0	61	351.45	4	↓ MOL2 SDF SMILES Flexibase

747040

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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)	3.27	-1.75	-14.39	2	5	0	61	377.488	5	↓ MOL2 SDF SMILES Flexibase

747042

Analogs

4418511
735193
735204

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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)	4.01	-2.12	-13.88	2	5	0	61	419.55	5	↓ MOL2 SDF SMILES Flexibase

747044

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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)	4.38	-0.53	-13.45	2	5	0	61	407.558	6	↓ MOL2 SDF SMILES Flexibase

747046

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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)	4.52	-0.88	-14.07	2	5	0	61	427.548	5	↓ MOL2 SDF SMILES Flexibase

747050

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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)	4.16	9.79	-17.38	2	7	0	80	473.573	7	↓ MOL2 SDF SMILES Flexibase

747052

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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)	4.26	12.21	-16.24	2	5	0	61	431.511	5	↓ MOL2 SDF SMILES Flexibase

747054

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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)	4.90	11.77	-14.53	2	5	0	61	492.417	5	↓ MOL2 SDF SMILES Flexibase

747056

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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)	4.19	-1.6	-14.46	2	5	0	61	405.542	5	↓ MOL2 SDF SMILES Flexibase

747058

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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)	4.93	11.77	-16.02	2	5	0	61	492.417	5	↓ MOL2 SDF SMILES Flexibase

747060

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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)	4.01	9.81	-20.17	2	7	0	80	457.53	5	↓ MOL2 SDF SMILES Flexibase

747062

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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)	4.45	-0.42	-21.65	2	8	0	107	472.545	6	↓ MOL2 SDF SMILES Flexibase

747064

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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)	4.15	10.45	-19.53	2	6	0	71	443.547	6	↓ MOL2 SDF SMILES Flexibase

747066

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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)	5.03	12.59	-15.83	2	5	0	61	441.575	6	↓ MOL2 SDF SMILES Flexibase

747068

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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	12.1	-23.5	2	6	0	71	457.574	8	↓ MOL2 SDF SMILES Flexibase

747074

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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)	4.88	11.76	-17.9	2	5	0	61	492.417	5	↓ MOL2 SDF SMILES Flexibase

747076

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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)	4.67	11.61	-21.53	2	6	0	71	443.547	6	↓ MOL2 SDF SMILES Flexibase

747078

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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)	4.77	11.67	-14.64	2	5	0	61	447.966	5	↓ MOL2 SDF SMILES Flexibase

747080

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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)	2.39	-1.62	-17.7	2	6	0	70	381.476	6	↓ MOL2 SDF SMILES Flexibase

747082

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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)	4.13	-1.26	-18.14	2	7	0	79	473.573	7	↓ MOL2 SDF SMILES Flexibase

747183

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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)	3.29	-2.18	-13.79	1	5	0	52	391.515	4	↓ MOL2 SDF SMILES Flexibase

747185

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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)	4.12	12.11	-20.22	1	5	0	53	439.559	4	↓ MOL2 SDF SMILES Flexibase

747187

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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)	4.29	12.29	-17.57	1	5	0	53	457.549	4	↓ MOL2 SDF SMILES Flexibase

747191

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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)	4.06	12.78	-29.48	1	8	0	98	484.556	5	↓ MOL2 SDF SMILES Flexibase

747193

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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)	4.57	12.76	-20.18	1	5	0	53	453.586	4	↓ MOL2 SDF SMILES Flexibase

747197

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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)	4.74	13.2	-19.42	1	5	0	53	459.634	6	↓ MOL2 SDF SMILES Flexibase

747201

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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)	4.24	12.19	-24.98	1	5	0	53	457.549	4	↓ MOL2 SDF SMILES Flexibase

747203

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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)	4.26	-1.21	-16.3	1	5	0	52	457.549	4	↓ MOL2 SDF SMILES Flexibase

747295

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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)	3.31	7.74	-17.04	2	7	0	74	464.61	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	10.09	-45.96	3	7	1	75	465.618	7	↓ MOL2 SDF SMILES Flexibase

747297

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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)	3.32	9.79	-15.51	2	7	0	74	484.6	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	12.06	-54.52	3	7	1	75	485.608	7	↓ MOL2 SDF SMILES Flexibase

747299

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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)	3.48	9.84	-15.43	2	7	0	74	502.59	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	12.1	-55.15	3	7	1	75	503.598	7	↓ MOL2 SDF SMILES Flexibase

747303

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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)	3.95	9.31	-22.18	2	7	0	74	519.045	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	11.66	-61.17	3	7	1	75	520.053	7	↓ MOL2 SDF SMILES Flexibase

747307

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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)	4.00	10.3	-14.99	2	7	0	74	519.045	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	12.57	-54.6	3	7	1	75	520.053	7	↓ MOL2 SDF SMILES Flexibase

747309

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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	8.14	-14.56	2	7	0	74	450.583	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	10.41	-53.14	3	7	1	75	451.591	7	↓ MOL2 SDF SMILES Flexibase

747313

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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)	3.25	9.5	-25.97	2	10	0	120	529.597	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	11.84	-52.99	3	10	1	121	530.605	8	↓ MOL2 SDF SMILES Flexibase

747315

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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	9.48	-17.11	2	7	0	74	498.627	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	11.83	-45.16	3	7	1	75	499.635	7	↓ MOL2 SDF SMILES Flexibase

747319

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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	8.36	-18.7	2	7	0	74	478.637	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	10.71	-56.59	3	7	1	75	479.645	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 172
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 = 172 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=172&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": "172"        

    });
</script>

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