ZINC 12

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ZINC Item

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6729119

Analogs

4903853

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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)	4.47	11.87	-16.75	1	5	0	51	350.447	4	↓ MOL2 SDF SMILES Flexibase

6729121

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	0.71	-14.72	1	6	0	54	359.433	5	↓ MOL2 SDF SMILES Flexibase

6729123

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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	1.06	-14.1	1	5	0	51	330.391	4	↓ MOL2 SDF SMILES Flexibase

6729127

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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	0.05	-13.87	1	5	0	51	322.393	4	↓ MOL2 SDF SMILES Flexibase

6729129

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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	-2.5	-14.84	1	7	0	63	401.47	5	↓ MOL2 SDF SMILES Flexibase

6729132

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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)	4.22	-0.46	-17.89	2	7	0	80	390.443	5	↓ MOL2 SDF SMILES Flexibase

6729134

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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	1.25	-15.92	1	6	0	60	360.417	5	↓ MOL2 SDF SMILES Flexibase

6729137

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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)	3.15	-0.58	-18.22	2	8	0	90	392.415	6	↓ MOL2 SDF SMILES Flexibase

6729139

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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)	3.18	1.31	-17.73	1	7	0	73	350.378	5	↓ MOL2 SDF SMILES Flexibase

6729142

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	-0.93	-18.06	2	7	0	80	362.389	5	↓ MOL2 SDF SMILES Flexibase

6729146

Analogs

3911573
4903639

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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)	4.33	11.04	-15.19	2	6	0	72	360.417	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	11.37	-30.52	3	6	1	73	361.425	4	↓ MOL2 SDF SMILES Flexibase

6729150

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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)	4.33	-0.36	-15.49	2	6	0	71	360.417	4	↓ MOL2 SDF SMILES Flexibase

6729151

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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	0.54	-13.9	1	4	0	42	320.421	3	↓ MOL2 SDF SMILES Flexibase

6729154

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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)	4.72	-0.08	-15.89	2	5	0	62	330.391	3	↓ MOL2 SDF SMILES Flexibase

6729156

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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)	4.49	-0.58	-14.77	2	5	0	62	330.391	3	↓ MOL2 SDF SMILES Flexibase

6729158

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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)	4.72	0.25	-15.46	2	5	0	62	330.391	3	↓ MOL2 SDF SMILES Flexibase

9560710

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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	11.44	-15.14	1	7	0	74	441.285	3	↓ MOL2 SDF SMILES Flexibase

33817886

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5-1-E	C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	3.49945167	0.32	Binding ≤ 1μM
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	3.49945167	0.32	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)	2.58	18.7	-110.44	2	7	1	79	506.646	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	16.39	-49.23	1	7	0	78	505.638	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	17.92	-77.63	1	7	0	78	505.638	8	↓ MOL2 SDF SMILES Flexibase

33817894

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5-1-E	C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic	Eukaryotes	200	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	199.986187	0.25	Binding ≤ 1μM
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	199.986187	0.25	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)	2.58	19.03	-107.07	2	7	1	79	506.646	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	16.85	-50.87	1	7	0	78	505.638	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	17.35	-67.28	1	7	0	78	505.638	8	↓ MOL2 SDF SMILES Flexibase

50661111

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.97	12.23	-14.31	0	6	0	60	354.385	5	↓ MOL2 SDF SMILES Flexibase

50661113

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.97	12.02	-14.06	0	6	0	60	354.385	5	↓ MOL2 SDF SMILES Flexibase

35622664

Analogs

21631677
21631698
21631722

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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	13.24	-17.79	1	6	0	61	394.519	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.75	12.92	-48.53	2	6	1	65	395.527	5	↓ MOL2 SDF SMILES Flexibase

35622665

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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)	3.73	11.6	-19.33	2	8	0	98	404.426	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	12.03	-36.57	3	8	1	99	405.434	7	↓ MOL2 SDF SMILES Flexibase

35622670

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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)	3.23	9.33	-19.41	2	9	0	99	420.425	5	↓ MOL2 SDF SMILES Flexibase

35622680

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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)	4.42	11.77	-16.47	2	7	0	89	374.4	6	↓ MOL2 SDF SMILES Flexibase

71575822

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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)	1.80	12.7	-17.68	0	7	0	71	377.448	4	↓ MOL2 SDF SMILES Flexibase

71575825

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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)	1.80	12.73	-17.52	0	7	0	71	377.448	4	↓ MOL2 SDF SMILES Flexibase

52940326

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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	7.27	-14.83	1	5	0	59	337.202	3	↓ MOL2 SDF SMILES Flexibase

53298122

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	69	0.26	Binding ≤ 10μM
Z80036-1-O	BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other	Other	500	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL1_HUMAN	P00519	Tyrosine-protein Kinase ABL, Human	69	0.26	Binding ≤ 1μM
ABL1_HUMAN	P00519	Tyrosine-protein Kinase ABL, Human	69	0.26	Binding ≤ 10μM
Z80036	Z80036	BaF3 (IL-3-dependent Pro-B-cells)	10	0.29	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)	3.83	16.65	-52.15	2	7	1	67	533.578	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	14.28	-20.88	1	7	0	66	532.57	5	↓ MOL2 SDF SMILES Flexibase

53298395

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	440	0.47	Binding ≤ 10μM
CHK1-1-E	Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.39	Binding ≤ 10μM
CHK2-1-E	Serine/threonine-protein Kinase Chk2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL1_HUMAN	P00519	Tyrosine-protein Kinase ABL, Human	440	0.47	Binding ≤ 1μM
CHK1_HUMAN	O14757	Serine/threonine-protein Kinase Chk1, Human	5000	0.39	Binding ≤ 10μM
CHK2_HUMAN	O96017	Serine/threonine-protein Kinase Chk2, Human	6800	0.38	Binding ≤ 10μM
ABL1_HUMAN	P00519	Tyrosine-protein Kinase ABL, Human	440	0.47	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)	0.61	5.61	-16.33	2	7	0	88	251.253	2	↓ MOL2 SDF SMILES Flexibase

53298397

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHK1-1-E	Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1500	0.43	Binding ≤ 10μM
CHK2-1-E	Serine/threonine-protein Kinase Chk2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	480	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CHK2_HUMAN	O96017	Serine/threonine-protein Kinase Chk2, Human	480	0.47	Binding ≤ 1μM
CHK1_HUMAN	O14757	Serine/threonine-protein Kinase Chk1, Human	1500	0.43	Binding ≤ 10μM
CHK2_HUMAN	O96017	Serine/threonine-protein Kinase Chk2, Human	480	0.47	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)	0.56	5.52	-17.01	2	7	0	88	251.253	2	↓ MOL2 SDF SMILES Flexibase

53298510

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.95	8.12	-14.56	1	7	0	71	360.421	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	10.38	-52.17	2	7	1	73	361.429	4	↓ MOL2 SDF SMILES Flexibase

11535763

Analogs

11535764
11535765
36754432
42162961

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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)	1.99	9.99	-35.64	1	4	1	35	245.35	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	10.45	-91.56	2	4	2	36	246.358	2	↓ MOL2 SDF SMILES Flexibase

11535764

Analogs

11535765
36754432
42162961
11535763

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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)	1.99	10.36	-36.61	1	4	1	35	245.35	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	10.77	-91.29	2	4	2	36	246.358	2	↓ MOL2 SDF SMILES Flexibase

11535765

Analogs

36754432
42162961
11535763

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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)	1.99	10.01	-37.27	1	4	1	35	245.35	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	10.5	-90.66	2	4	2	36	246.358	2	↓ MOL2 SDF SMILES Flexibase

11817116

Analogs

11817117

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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)	3.58	2.72	-17.32	0	7	0	77	434.54	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	2.92	-37.68	1	7	1	78	435.548	8	↓ MOL2 SDF SMILES Flexibase

11817117

Analogs

11817116

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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)	3.58	2.72	-17.79	0	7	0	77	434.54	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	2.91	-37.97	1	7	1	78	435.548	8	↓ MOL2 SDF SMILES Flexibase

11817232

Analogs

11817233

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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	0.18	-17.59	0	6	0	60	354.385	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	0.38	-35.65	1	6	1	61	355.393	3	↓ MOL2 SDF SMILES Flexibase

11817233

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11817232

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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	0.18	-17.59	0	6	0	60	354.385	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	0.38	-35.26	1	6	1	61	355.393	3	↓ MOL2 SDF SMILES Flexibase

11818537

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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	1.34	-52.51	2	6	1	65	409.517	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	1.55	-113.27	3	6	2	66	410.525	6	↓ MOL2 SDF SMILES Flexibase

11818892

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11818893

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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)	2.67	-3.48	-49.56	3	8	1	93	399.519	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	-3.26	-85.71	4	8	2	94	400.527	7	↓ MOL2 SDF SMILES Flexibase

11818893

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11818892

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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)	2.67	-3.08	-56.84	3	8	1	93	399.519	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	-2.86	-87.58	4	8	2	94	400.527	7	↓ MOL2 SDF SMILES Flexibase

11819059

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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	-1.13	-20.98	1	8	0	90	339.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	-0.91	-36.07	2	8	1	91	340.411	5	↓ MOL2 SDF SMILES Flexibase

11819111

Analogs

11819112

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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)	0.33	-1.8	-19.17	1	8	0	88	337.387	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	-1.48	-38.61	2	8	1	90	338.395	3	↓ MOL2 SDF SMILES Flexibase

11819112

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11819111

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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)	0.33	-1.9	-19.29	1	8	0	88	337.387	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	-1.58	-38.73	2	8	1	90	338.395	3	↓ MOL2 SDF SMILES Flexibase

11820265

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)	1.34	-1.42	-51.65	2	7	1	77	339.423	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	-1.22	-81.43	3	7	2	78	340.431	6	↓ MOL2 SDF SMILES Flexibase

11820277

Analogs

11820278

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.48	0.24	-15.91	0	6	0	60	350.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	0.34	-34.99	1	6	1	61	351.43	5	↓ MOL2 SDF SMILES Flexibase

11820278

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11820277

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.48	0.34	-15.92	0	6	0	60	350.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	0.38	-35.22	1	6	1	61	351.43	5	↓ MOL2 SDF SMILES Flexibase

11838995

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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)	4.03	-1.13	-55.21	3	7	1	79	495.529	7	↓ MOL2 SDF SMILES Flexibase

20358100

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)	1.97	7.01	-11.32	0	3	0	30	226.077	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4024
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 = 4024 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4024&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": "4024"        

    });
</script>

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