ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

61701605

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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)	2.23	5.53	-49.96	2	5	1	72	223.252	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	4.07	-7.57	1	5	0	67	222.244	3	↓ MOL2 SDF SMILES Flexibase

61701606

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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)	2.23	5.56	-50.93	2	5	1	72	223.252	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	4.1	-8.51	1	5	0	67	222.244	3	↓ MOL2 SDF SMILES Flexibase

35635951

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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	7.09	-46.19	1	5	1	59	223.252	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	4.38	-5.88	0	5	0	58	222.244	3	↓ MOL2 SDF SMILES Flexibase

35635953

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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	7.08	-46.42	1	5	1	59	223.252	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	4.48	-5.7	0	5	0	58	222.244	3	↓ MOL2 SDF SMILES Flexibase

35635954

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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)	1.86	4.9	-50.35	2	5	1	72	209.225	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	3.44	-6.11	1	5	0	67	208.217	3	↓ MOL2 SDF SMILES Flexibase

35635956

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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)	1.86	4.95	-50.88	2	5	1	72	209.225	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	3.49	-6.59	1	5	0	67	208.217	3	↓ MOL2 SDF SMILES Flexibase

52859361

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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)	1.87	2.76	-43.87	4	4	1	69	241.698	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	1.29	-9.34	3	4	0	64	240.69	3	↓ MOL2 SDF SMILES Flexibase

52859362

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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)	1.87	2.8	-45.25	4	4	1	69	241.698	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	1.34	-10.58	3	4	0	64	240.69	3	↓ MOL2 SDF SMILES Flexibase

52859364

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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)	2.26	5.11	-46.65	2	3	1	50	223.683	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	3.65	-6.57	1	3	0	45	222.675	2	↓ MOL2 SDF SMILES Flexibase

52859365

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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)	2.26	5.16	-47.93	2	3	1	50	223.683	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	3.71	-7.64	1	3	0	45	222.675	2	↓ MOL2 SDF SMILES Flexibase

52908544

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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)	2.24	5.03	-48.45	2	3	1	50	223.683	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	3.56	-8.95	1	3	0	45	222.675	2	↓ MOL2 SDF SMILES Flexibase

52908546

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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)	2.24	5.07	-49.8	2	3	1	50	223.683	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	3.61	-10.15	1	3	0	45	222.675	2	↓ MOL2 SDF SMILES Flexibase

52908550

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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)	1.30	1.32	-49.18	4	4	1	69	241.698	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	-0.15	-10.61	3	4	0	64	240.69	3	↓ MOL2 SDF SMILES Flexibase

52908552

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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)	1.30	1.35	-50.99	4	4	1	69	241.698	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	-0.11	-10.94	3	4	0	64	240.69	3	↓ MOL2 SDF SMILES Flexibase

36142111

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36142112

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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)	2.66	4.85	-41.25	2	2	1	26	243.124	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	3.4	-4.02	1	2	0	21	242.116	2	↓ MOL2 SDF SMILES Flexibase

36142112

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36142111

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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)	2.66	4.9	-42.18	2	2	1	26	243.124	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	3.44	-4.85	1	2	0	21	242.116	2	↓ MOL2 SDF SMILES Flexibase

36142113

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36142114

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	5.45	-42.41	2	2	1	26	212.7	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	3.99	-2.67	1	2	0	21	211.692	2	↓ MOL2 SDF SMILES Flexibase

36142114

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36142113

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	5.49	-43.01	2	2	1	26	212.7	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	4.03	-3.25	1	2	0	21	211.692	2	↓ MOL2 SDF SMILES Flexibase

36142115

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36142116

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	5.3	-42.15	2	2	1	26	212.7	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	3.84	-2.85	1	2	0	21	211.692	2	↓ MOL2 SDF SMILES Flexibase

36142116

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36142115

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	5.34	-42.84	2	2	1	26	212.7	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	3.87	-3.35	1	2	0	21	211.692	2	↓ MOL2 SDF SMILES Flexibase

36142117

Analogs

36142118
42774693
42774696

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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	7.55	-41.08	2	2	1	26	234.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	6.09	-2.53	1	2	0	21	233.355	3	↓ MOL2 SDF SMILES Flexibase

36142118

Analogs

42774693
42774696
36142117

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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	7.59	-41.53	2	2	1	26	234.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	6.13	-3.06	1	2	0	21	233.355	3	↓ MOL2 SDF SMILES Flexibase

36142121

Analogs

38580815
38580816
14632185

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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)	1.79	4.76	-71.26	2	4	0	66	207.229	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	3.29	-49.13	1	4	-1	61	206.221	3	↓ MOL2 SDF SMILES Flexibase

36142122

Analogs

38580815
38580816
14632185

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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)	1.79	4.8	-70.7	2	4	0	66	207.229	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	3.34	-51.24	1	4	-1	61	206.221	3	↓ MOL2 SDF SMILES Flexibase

36330443

Analogs

26177020
26177025

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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)	-0.49	6.9	-83.8	4	7	0	109	453.63	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.49	7.42	-93.29	4	7	-1	109	452.622	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.49	6.65	-56.43	3	7	-1	108	452.622	12	↓ MOL2 SDF SMILES Flexibase

36330444

Analogs

26177020
26177025

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FNTA-1-E	Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	57	0.34	Binding ≤ 10μM
FNTB-1-E	Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	57	0.34	Binding ≤ 10μM
PGTB1-1-E	Geranylgeranyl Transferase Type I Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	53	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PGTB1_BOVIN	Q5EAD5	Geranylgeranyl Transferase Type I Beta Subunit, Bovin	53	0.34	Binding ≤ 1μM
FNTB_BOVIN	P49355	Protein Farnesyltransferase Beta Subunit, Bovin	57	0.34	Binding ≤ 1μM
FNTA_BOVIN	P29702	Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Bovin	53	0.34	Binding ≤ 1μM
PGTB1_BOVIN	Q5EAD5	Geranylgeranyl Transferase Type I Beta Subunit, Bovin	53	0.34	Binding ≤ 10μM
FNTB_BOVIN	P49355	Protein Farnesyltransferase Beta Subunit, Bovin	3300	0.26	Binding ≤ 10μM
FNTA_BOVIN	P29702	Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Bovin	3300	0.26	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)	-0.49	7.27	-79.16	4	7	0	109	453.63	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.49	7.81	-86.46	4	7	-1	109	452.622	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.49	7.03	-56.29	3	7	-1	108	452.622	12	↓ MOL2 SDF SMILES Flexibase

36330445

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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)	-0.84	5.87	-81.71	4	9	0	128	513.682	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.84	5.61	-56.39	3	9	-1	126	512.674	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.84	6.46	-97.93	4	9	-1	128	512.674	14	↓ MOL2 SDF SMILES Flexibase

36330446

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FNTA-1-E	Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	450	0.26	Binding ≤ 10μM
FNTB-1-E	Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	450	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FNTB_BOVIN	P49355	Protein Farnesyltransferase Beta Subunit, Bovin	450	0.26	Binding ≤ 1μM
FNTA_BOVIN	P29702	Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Bovin	450	0.26	Binding ≤ 1μM
FNTB_BOVIN	P49355	Protein Farnesyltransferase Beta Subunit, Bovin	450	0.26	Binding ≤ 10μM
FNTA_BOVIN	P29702	Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Bovin	450	0.26	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)	-0.84	6.28	-81.92	4	9	0	128	513.682	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.84	6.09	-55.97	3	9	-1	126	512.674	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.84	6.89	-88.62	4	9	-1	128	512.674	14	↓ MOL2 SDF SMILES Flexibase

62615149

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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	4.32	-46.42	2	2	1	26	200.208	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	2.87	-7.23	1	2	0	21	199.2	2	↓ MOL2 SDF SMILES Flexibase

62615153

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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	4.37	-47.53	2	2	1	26	200.208	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	2.9	-8.3	1	2	0	21	199.2	2	↓ MOL2 SDF SMILES Flexibase

62786574

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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)	1.87	2.74	-42.69	4	4	1	69	241.698	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	1.29	-10.17	3	4	0	64	240.69	3	↓ MOL2 SDF SMILES Flexibase

62786575

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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)	1.87	2.79	-43.86	4	4	1	69	241.698	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	1.33	-11.25	3	4	0	64	240.69	3	↓ MOL2 SDF SMILES Flexibase

62786576

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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)	2.26	5.12	-44.02	2	3	1	50	223.683	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	3.66	-6.02	1	3	0	45	222.675	2	↓ MOL2 SDF SMILES Flexibase

62786577

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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)	2.26	5.16	-45.09	2	3	1	50	223.683	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	3.7	-6.94	1	3	0	45	222.675	2	↓ MOL2 SDF SMILES Flexibase

62791643

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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)	2.26	5.13	-48.02	2	3	1	50	223.683	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	3.67	-5.96	1	3	0	45	222.675	2	↓ MOL2 SDF SMILES Flexibase

62791644

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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)	2.26	5.18	-48.96	2	3	1	50	223.683	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	3.72	-6.83	1	3	0	45	222.675	2	↓ MOL2 SDF SMILES Flexibase

62791645

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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)	1.32	1.55	-47.58	4	4	1	69	241.698	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	0.07	-7.89	3	4	0	64	240.69	3	↓ MOL2 SDF SMILES Flexibase

62791646

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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)	1.32	1.59	-48.24	4	4	1	69	241.698	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	0.13	-8.5	3	4	0	64	240.69	3	↓ MOL2 SDF SMILES Flexibase

62963639

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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)	2.77	6.21	-40.98	2	2	1	26	204.293	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	4.76	-3.84	1	2	0	21	203.285	3	↓ MOL2 SDF SMILES Flexibase

62963640

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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)	2.77	6.26	-41.67	2	2	1	26	204.293	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	4.8	-4.45	1	2	0	21	203.285	3	↓ MOL2 SDF SMILES Flexibase

62963649

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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)	3.79	6.77	-40.21	2	2	1	26	220.336	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	5.3	-3.14	1	2	0	21	219.328	3	↓ MOL2 SDF SMILES Flexibase

62963650

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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)	3.79	6.81	-40.97	2	2	1	26	220.336	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	5.35	-3.71	1	2	0	21	219.328	3	↓ MOL2 SDF SMILES Flexibase

62963655

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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)	3.08	6.45	-43.1	2	3	1	35	248.346	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	4.99	-3.96	1	3	0	30	247.338	6	↓ MOL2 SDF SMILES Flexibase

62963656

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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)	3.08	6.49	-43.8	2	3	1	35	248.346	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	5.03	-4.57	1	3	0	30	247.338	6	↓ MOL2 SDF SMILES Flexibase

62963661

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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)	3.69	6.16	-40.93	2	2	1	26	291.596	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	4.73	-2.46	1	2	0	21	290.588	2	↓ MOL2 SDF SMILES Flexibase

62963662

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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)	3.69	6.07	-41.48	2	2	1	26	291.596	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	4.74	-3.3	1	2	0	21	290.588	2	↓ MOL2 SDF SMILES Flexibase

62963671

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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)	2.59	6.06	-41.77	2	3	1	35	234.319	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	4.59	-5.74	1	3	0	30	233.311	4	↓ MOL2 SDF SMILES Flexibase

62963672

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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)	2.59	6.1	-42.69	2	3	1	35	234.319	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.59	4.65	-6.58	1	3	0	30	233.311	4	↓ MOL2 SDF SMILES Flexibase

62963673

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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)	3.92	7.3	-42.72	2	2	1	26	254.781	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	5.84	-2.63	1	2	0	21	253.773	3	↓ MOL2 SDF SMILES Flexibase

62963674

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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)	3.92	7.34	-43.29	2	2	1	26	254.781	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	5.88	-3.17	1	2	0	21	253.773	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6469
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 = 6469 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6469&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": "6469"        

    });
</script>

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