ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35017890

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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)	4.14	7.99	-10.86	6	7	0	129	397.467	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	7.8	-55.6	7	7	1	131	398.475	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	7.83	-30.11	7	7	1	131	398.475	3	↓ MOL2 SDF SMILES Flexibase

36140604

Analogs

18275342

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10-1-E	Coagulation Factor X (cluster #1 Of 2), Eukaryotic	Eukaryotes	22	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FA10_HUMAN	P00742	Coagulation Factor X, Human	22	0.35	Binding ≤ 1μM
FA10_HUMAN	P00742	Coagulation Factor X, Human	22	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)	1.92	4.39	-24.78	3	8	0	118	453.549	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	5.12	-61.15	2	8	-1	120	452.541	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	4.85	-44.67	4	8	1	120	454.557	5	↓ MOL2 SDF SMILES Flexibase

36533203

Analogs

39048538

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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)	1.42	1.91	-6.18	2	2	0	39	150.206	0	↓ MOL2 SDF SMILES Flexibase

23357887

Analogs

28525510

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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)	5.92	10.41	-44.41	2	7	1	79	529.473	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.92	10.54	-44.8	2	7	1	79	529.473	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.92	8.07	-9.91	1	7	0	78	528.465	6	↓ MOL2 SDF SMILES Flexibase

23357890

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	56	0.29	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic	Eukaryotes	2900	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	56	0.29	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	56	0.29	Binding ≤ 10μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	2900	0.22	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)	5.08	9.29	-45.83	2	7	1	79	546.529	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.08	6.82	-10.57	1	7	0	77	545.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.08	9.15	-48.03	2	7	1	79	546.529	6	↓ MOL2 SDF SMILES Flexibase

23357893

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	13	0.31	Binding ≤ 10μM
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.35	Functional ≤ 10μM
ABL2-1-E	Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.35	Functional ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2000	0.22	Functional ≤ 10μM
MP2K1-2-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1600	0.23	Functional ≤ 10μM
RAF1-2-E	Serine/threonine-protein Kinase RAF (cluster #2 Of 2), Eukaryotic	Eukaryotes	1600	0.23	Functional ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic	Eukaryotes	420	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	13	0.31	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	13	0.31	Binding ≤ 10μM
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	1600	0.23	Functional ≤ 10μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	2000	0.22	Functional ≤ 10μM
RAF1_HUMAN	P04049	Serine/threonine-protein Kinase RAF, Human	1600	0.23	Functional ≤ 10μM
ABL1_HUMAN	P00519	Tyrosine-protein Kinase ABL, Human	1.3	0.35	Functional ≤ 10μM
ABL2_HUMAN	P42684	Tyrosine-protein Kinase ABL2, Human	1.3	0.35	Functional ≤ 10μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	420	0.25	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)	5.40	10.31	-44.6	2	7	1	79	540.5	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.40	10.19	-49.45	2	7	1	79	540.5	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.40	7.84	-10.43	1	7	0	77	539.492	6	↓ MOL2 SDF SMILES Flexibase

23357896

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	51	0.28	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	51	0.28	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	51	0.28	Binding ≤ 10μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	1900	0.22	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)	5.47	10.33	-44.89	2	7	1	79	540.5	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.47	10.19	-42.68	2	7	1	79	540.5	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.47	7.86	-11.29	1	7	0	77	539.492	6	↓ MOL2 SDF SMILES Flexibase

23357899

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	300	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	300	0.29	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	300	0.29	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.29	9.86	-44.91	2	6	1	66	487.436	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.29	7.39	-9.35	1	6	0	64	486.428	4	↓ MOL2 SDF SMILES Flexibase

23357902

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	47	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	47	0.30	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	47	0.30	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.42	11.33	-43.26	2	6	1	69	510.474	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.42	11.21	-48.43	2	6	1	69	510.474	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.42	8.86	-8.15	1	6	0	68	509.466	5	↓ MOL2 SDF SMILES Flexibase

13545383

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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	6.33	-17.92	3	6	0	79	411.434	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	6.73	-42.56	4	6	1	80	412.442	6	↓ MOL2 SDF SMILES Flexibase

13545385

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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)	2.84	6.67	-18.55	3	6	0	79	411.434	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	7.32	-38.99	4	6	1	80	412.442	6	↓ MOL2 SDF SMILES Flexibase

1383335

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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)	5.52	9.83	-10.59	1	3	0	42	404.438	4	↓ MOL2 SDF SMILES Flexibase

1383336

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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)	5.57	9.13	-11.97	1	4	0	51	434.464	5	↓ MOL2 SDF SMILES Flexibase

1383338

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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)	5.27	10.25	-13.12	1	4	0	66	429.448	4	↓ MOL2 SDF SMILES Flexibase

1383344

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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)	5.22	9.97	-9.53	1	3	0	42	418.465	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.22	10.23	-33.33	2	3	1	43	419.473	5	↓ MOL2 SDF SMILES Flexibase

1383348

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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)	3.91	-0.68	-10.85	0	4	0	42	398.431	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.91	-0.58	-36.81	1	4	1	43	399.439	3	↓ MOL2 SDF SMILES Flexibase

1384976

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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)	2.31	3.28	-8.61	1	3	0	42	260.24	2	↓ MOL2 SDF SMILES Flexibase

52537269

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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)	1.78	3.46	-57.09	0	4	-1	62	208.218	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	2.54	-11.25	1	4	0	59	209.226	2	↓ MOL2 SDF SMILES Flexibase

66251106

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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)	3.68	4.5	-9.31	3	6	0	86	329.381	5	↓ MOL2 SDF SMILES Flexibase

66136515

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACACA-1-E	Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	12	0.29	Binding ≤ 10μM
ACACB-1-E	Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	12	0.29	Binding ≤ 10μM
Z81020-7-O	HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other	Other	49	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACACA_HUMAN	Q13085	Acetyl-CoA Carboxylase 1, Human	12	0.29	Binding ≤ 1μM
ACACB_HUMAN	O00763	Acetyl-CoA Carboxylase 2, Human	12	0.29	Binding ≤ 1μM
ACACA_HUMAN	Q13085	Acetyl-CoA Carboxylase 1, Human	12	0.29	Binding ≤ 10μM
ACACB_HUMAN	O00763	Acetyl-CoA Carboxylase 2, Human	12	0.29	Binding ≤ 10μM
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	49	0.27	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)	2.62	5.67	-22.68	2	9	0	98	554.639	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	8.04	-66.35	3	9	1	99	555.647	6	↓ MOL2 SDF SMILES Flexibase

66166778

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)	4.53	5.96	-7.03	3	5	0	77	396.241	4	↓ MOL2 SDF SMILES Flexibase

39265250

Analogs

19834575

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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)	4.75	13.53	-44.64	1	5	1	47	450.506	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	11.3	-11.14	0	5	0	46	449.498	6	↓ MOL2 SDF SMILES Flexibase

39265257

Analogs

19834575

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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)	5.84	14.78	-44.64	1	5	1	47	478.56	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.84	12.56	-10.86	0	5	0	46	477.552	7	↓ MOL2 SDF SMILES Flexibase

39265269

Analogs

19834575

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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)	5.24	14.29	-44.61	1	5	1	47	464.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.24	12.08	-11.01	0	5	0	46	463.525	7	↓ MOL2 SDF SMILES Flexibase

39265306

Analogs

19834575

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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)	4.88	13.28	-49.29	1	6	1	56	480.532	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.88	11.08	-13.09	0	6	0	55	479.524	9	↓ MOL2 SDF SMILES Flexibase

39265312

Analogs

19834575

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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)	2.89	8.5	-19.51	1	9	0	93	496.515	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	10.64	-56.82	2	9	1	94	497.523	7	↓ MOL2 SDF SMILES Flexibase

39265318

Analogs

19834575

Draw Identity 99% 90% 80% 70%

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)	3.90	9.18	-11.85	0	5	0	46	397.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	11.43	-42.66	1	5	1	47	398.43	5	↓ MOL2 SDF SMILES Flexibase

39265325

Analogs

19834587

Draw Identity 99% 90% 80% 70%

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)	4.03	12.86	-53.1	1	8	1	86	498.503	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	10.62	-14.43	0	8	0	85	497.495	9	↓ MOL2 SDF SMILES Flexibase

39265333

Analogs

19834575

Draw Identity 99% 90% 80% 70%

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)	3.56	8.67	-16.18	1	8	0	99	509.535	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	10.82	-54.44	2	8	1	100	510.543	7	↓ MOL2 SDF SMILES Flexibase

39265352

Analogs

19834575

Draw Identity 99% 90% 80% 70%

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)	4.08	11.02	-14.45	0	6	0	69	460.481	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	13.24	-57.16	1	6	1	71	461.489	6	↓ MOL2 SDF SMILES Flexibase

39265383

Analogs

19834575

Draw Identity 99% 90% 80% 70%

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)	3.16	8.83	-12.8	0	7	0	72	431.436	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	10.97	-45.08	1	7	1	73	432.444	8	↓ MOL2 SDF SMILES Flexibase

39265452

Analogs

19834575

Draw Identity 99% 90% 80% 70%

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)	5.25	14.48	-47.52	1	5	1	47	464.533	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.25	12.27	-11.91	0	5	0	46	463.525	8	↓ MOL2 SDF SMILES Flexibase

39265459

Analogs

19834575

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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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)	5.28	14.26	-48.12	1	5	1	47	462.517	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.28	12.02	-12.34	0	5	0	46	461.509	7	↓ MOL2 SDF SMILES Flexibase

39265472

Analogs

19834587

Draw Identity 99% 90% 80% 70%

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)	3.65	11.93	-53.34	1	8	1	86	484.476	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	9.7	-14.63	0	8	0	85	483.468	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15165
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 = 15165 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15165&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": "15165"        

    });
</script>

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