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BRD1

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BRD1

Ligands Residues Waters Sites

Key Motifs

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Sites

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46

ANALYSE

1

ANALYSE

Key Rings

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Key Waters

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Water: 100%

Water: 100%

Water: 96%

Water: 100%

Water: 96%

Water: 96%

Water: 88%

Water: 60%

Water: 48%

Water: 36%

Water: 48%

Water: 40%

Water: 36%

Water: 28%

Water: 20%

Water: 20%

Water: 28%

Water: 20%

Water: 24%

Water: 28%

Water: 16%

Water: 24%

Water: 24%

Water: 20%

Water: 16%

Water: 16%

Water: 8%

Wobbly Waters

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Key Pharmacophores

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All Pharmacophores

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Acceptor: 92 %

Acceptor: 68 %

Donor: 48 %

Hydrophobe: 48 %

Acceptor: 36 %

Methyl: 24 %

Arom6: 20 %

Acceptor: 16 %

Six ring: 20 %

Donor: 20 %

Arom5: 20 %

Acceptor: 16 %

Arom6: 16 %

Arom6: 16 %

Donor: 12 %

Acceptor: 8 %

Six ring: 12 %

Acceptor: 20 %

Arom6: 8 %

BasicGroup: 8 %

Methyl: 12 %

Donor: 8 %

Imidazole: 8 %

Acceptor: 12 %

Arom5: 4 %

Six ring: 8 %

Donor: 8 %

RH5_5: 4 %

Acceptor: 8 %

Donor: 8 %

Acceptor: 4 %

Acceptor: 8 %

Six ring: 4 %

Donor: 4 %

Arom6: 4 %

Donor: 4 %

Arom6: 4 %

Arom5: 4 %

Donor: 4 %

TriFluro: 4 %

Acceptor: 4 %

PosN: 4 %

Donor: 8 %

Six ring: 4 %

Cyano: 4 %

Arom6: 4 %

Six ring: 4 %

Six ring: 4 %

Six ring: 4 %

iPropyl: 4 %

AcidicGroup: 4 %

AcidicGroup: 0 %

Hydrophobe: 0 %

Hydrophobe: 4 %

Hydrophobe: 4 %

Hydrophobe: 4 %

SmallHalogen: 4 %

Methyl: 4 %

Donor: 4 %

Donor: 4 %

Donor: 0 %

Arom5: 4 %

Arom5: 4 %

Arom6: 4 %

Arom6: 0 %

Arom6: 4 %

Arom6: 4 %

PosN: 4 %

BigHalogen: 4 %

Acceptor: 4 %

Acceptor: 4 %

Acceptor: 4 %

Acceptor: 0 %

Acceptor: 4 %

Acceptor: 4 %

Acceptor: 4 %

SingleCl: 4 %

Hydrophobe: 4 %

OOMMPPAA Pharmacophores

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Acceptor

Acceptor

Donor

Hydrophobe

Acceptor

Methyl

Arom6

Acceptor

Six ring

Donor

Arom5

Acceptor

Arom6

Arom6

Donor

Acceptor

Six ring

Acceptor

Arom6

BasicGroup

Methyl

Donor

Imidazole

Acceptor

Arom5

Six ring

Donor

RH5_5

Acceptor

Donor

Acceptor

Acceptor

Six ring

Donor

Arom6

Donor

Arom6

Arom5

Donor

TriFluro

Acceptor

PosN

Donor

Six ring

Cyano

Arom6

Six ring

Six ring

Six ring

iPropyl

AcidicGroup

AcidicGroup

Hydrophobe

Hydrophobe

Hydrophobe

Hydrophobe

SmallHalogen

Methyl

Donor

Donor

Donor

Arom5

Arom5

Arom6

Arom6

Arom6

Arom6

PosN

BigHalogen

Acceptor

Acceptor

Acceptor

Acceptor

Acceptor

Acceptor

Acceptor

SingleCl

Hydrophobe

OOMMPPAA Fragments

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Large residue shifts

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GLU: 144

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GLU: 29

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LEU: 143

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LYS: 62

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MET: 28

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GLU: 63

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ARG: 31

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LYS: 90

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LEU: 32

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PRO: 65

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LEU: 61

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ASP: 66

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VAL: 64

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PHE: 116

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SER: 60

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GLN: 87

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VAL: 115

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ILE: 54

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ALA: 52

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ASN: 110

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GLN: 57

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THR: 114

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TYR: 67

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VAL: 59

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ALA: 111

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TYR: 109

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GLY: 88

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ALA: 56

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PHE: 55

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ASN: 105

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CYS: 106

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ILE: 102

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LYS: 63

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Molecules:

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