Found 195 hits Enz. Inhib. hit(s) with all data for entry = 11350 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM609011
(US11702409, Example 80a | US11702409, Example 80b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)OC(C)(C)C)-c1ccc2nn(CCOS(C)(=O)=O)cc2c1)-c1c(Cl)c(C)cc2n(ncc12)C1CCCCO1 |(-8.56,21.58,;-7.07,21.98,;-5.82,21.07,;-4.58,21.98,;-5.05,23.44,;-6.59,23.44,;-7.36,24.77,;-6.96,26.26,;-8.45,26.66,;-8.85,25.17,;-8.05,28.15,;-9.54,28.55,;-9.94,27.06,;-10.63,29.64,;-10.23,31.12,;-12.12,29.24,;-13.21,30.33,;-14.69,29.93,;-12.81,31.81,;-11.72,30.72,;-3.09,21.58,;-2,22.67,;-.51,22.27,;-.11,20.78,;1.26,20.08,;1.02,18.56,;2.11,17.47,;1.71,15.98,;2.8,14.89,;2.4,13.41,;3.89,13.01,;2,11.92,;.91,13.81,;-.5,18.32,;-1.2,19.69,;-2.69,20.09,;-5.82,19.53,;-7.16,18.76,;-8.49,19.53,;-7.16,17.22,;-8.49,16.45,;-5.82,16.45,;-4.49,17.22,;-3.02,16.74,;-2.12,17.99,;-3.02,19.24,;-4.49,18.76,;-2.55,15.28,;-3.58,14.14,;-3.1,12.67,;-1.6,12.35,;-.57,13.5,;-1.04,14.96,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| | n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q20V8HXK |
More data for this
Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM50579992
(CHEMBL5080264 | US11702409, Example 69b)Show SMILES COCCn1cc2cc(ccc2n1)-c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1-c1c(Cl)c(C)cc2[nH]nc(N)c12 |(88.07,-36.3,;87.02,-35.17,;87.48,-33.7,;86.43,-32.57,;84.93,-32.91,;83.77,-31.89,;82.45,-32.68,;80.99,-32.22,;79.85,-33.25,;80.17,-34.76,;81.64,-35.23,;82.79,-34.19,;84.32,-34.33,;78.39,-32.78,;77.91,-31.32,;76.37,-31.32,;75.47,-30.08,;75.7,-28.56,;74.18,-28.32,;73.95,-29.84,;74.58,-26.83,;73.08,-26.43,;72.69,-27.92,;72.31,-25.1,;73.08,-23.76,;70.77,-25.1,;70,-23.77,;75.9,-32.79,;74.43,-33.27,;77.14,-33.69,;77.16,-35.23,;75.83,-36,;74.5,-35.23,;75.83,-37.54,;74.5,-38.31,;77.16,-38.32,;78.5,-37.54,;79.96,-38.01,;80.87,-36.76,;79.96,-35.52,;79.56,-34.03,;78.5,-35.99,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q20V8HXK |
More data for this
Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608941
(US11702409, Example 43a | US11702409, Example 43b)Show SMILES COCCOCCn1cc2cc(ccc2n1)-c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1-c1c(Cl)c(C)cc2[nH]ncc12 |(8.04,2.87,;9.13,1.78,;8.73,.29,;9.82,-.8,;9.42,-2.28,;7.94,-2.68,;6.85,-1.59,;5.36,-1.99,;4.21,-.96,;2.88,-1.73,;1.42,-1.26,;.27,-2.29,;.59,-3.79,;2.06,-4.27,;3.2,-3.24,;4.73,-3.4,;-1.19,-1.81,;-1.67,-.35,;-3.21,-.35,;-3.98,.99,;-5.47,1.39,;-5.07,2.87,;-3.58,2.48,;-6.55,3.27,;-6.16,4.76,;-4.67,4.36,;-7.25,5.85,;-6.85,7.34,;-8.73,5.45,;-9.82,6.54,;-3.68,-1.81,;-5.15,-2.29,;-2.44,-2.72,;-2.44,-4.26,;-3.77,-5.03,;-5.11,-4.26,;-3.77,-6.57,;-5.11,-7.34,;-2.44,-7.34,;-1.1,-6.57,;.36,-7.04,;1.27,-5.8,;.36,-4.55,;-1.1,-5.03,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q20V8HXK |
More data for this
Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608937
(1-(6-{(4M)-4-(5-Chloro-6- methyl-1H-indazol-4-yl)-...)Show SMILES COCCn1cc2cc(ccc2n1)-c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1-c1c(Cl)c(C)cc2[nH]ncc12 |(9.82,-.8,;9.42,-2.28,;7.94,-2.68,;6.85,-1.59,;5.36,-1.99,;4.21,-.96,;2.88,-1.73,;1.42,-1.26,;.27,-2.29,;.59,-3.79,;2.06,-4.27,;3.2,-3.24,;4.73,-3.4,;-1.19,-1.81,;-1.67,-.35,;-3.21,-.35,;-3.98,.99,;-5.47,1.39,;-5.07,2.87,;-3.58,2.48,;-6.55,3.27,;-6.16,4.76,;-4.67,4.36,;-7.25,5.85,;-6.85,7.34,;-8.73,5.45,;-9.82,6.54,;-3.68,-1.81,;-5.15,-2.29,;-2.44,-2.72,;-2.44,-4.26,;-3.77,-5.03,;-5.11,-4.26,;-3.77,-6.57,;-5.11,-7.34,;-2.44,-7.34,;-1.1,-6.57,;.36,-7.04,;1.27,-5.8,;.36,-4.55,;-1.1,-5.03,)| | PDB
UniProtKB/SwissProt
GoogleScholar
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| PC cid
PC sid
UniChem
| | n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q20V8HXK |
More data for this
Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608859
(US11702409, Example 16a | US11702409, Example 16b)Show SMILES CN(C)CCn1cc2cc(ccc2n1)-c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1-c1c(Cl)c(C)cc2[nH]ncc12 |(5.96,.58,;7.44,.98,;7.84,2.47,;8.53,-.11,;8.13,-1.59,;6.65,-1.99,;5.5,-.96,;4.17,-1.73,;2.7,-1.26,;1.56,-2.29,;1.88,-3.79,;3.35,-4.27,;4.49,-3.24,;6.02,-3.4,;.1,-1.81,;-.38,-.35,;-1.92,-.35,;-2.69,.99,;-4.18,1.39,;-3.78,2.87,;-2.29,2.48,;-5.27,3.27,;-4.87,4.76,;-3.38,4.36,;-5.96,5.85,;-5.56,7.34,;-7.44,5.45,;-8.53,6.54,;-2.4,-1.81,;-3.86,-2.29,;-1.15,-2.72,;-1.15,-4.26,;-2.48,-5.03,;-3.82,-4.26,;-2.48,-6.57,;-3.82,-7.34,;-1.15,-7.34,;.18,-6.57,;1.65,-7.04,;2.55,-5.8,;1.65,-4.55,;.18,-5.03,)| | PDB
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GoogleScholar
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| PC cid
PC sid
UniChem
| | n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q20V8HXK |
More data for this
Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608939
(US11702409, Example 42a | US11702409, Example 42b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc2nn(CC(C)(C)O)cc2c1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-4.95,-2.29,;-3.49,-1.81,;-2.24,-2.72,;-.99,-1.81,;-1.47,-.35,;-3.01,-.35,;-3.78,.99,;-5.27,1.39,;-4.87,2.87,;-3.38,2.48,;-6.36,3.27,;-5.96,4.76,;-4.47,4.36,;-7.05,5.85,;-6.65,7.34,;-8.53,5.45,;-9.62,6.54,;.47,-2.29,;.79,-3.79,;2.26,-4.27,;3.4,-3.24,;4.93,-3.4,;5.56,-1.99,;7.05,-1.59,;8.13,-2.68,;9.62,-2.28,;8.53,-4.17,;7.05,-3.77,;4.41,-.96,;3.08,-1.73,;1.62,-1.26,;-2.24,-4.26,;-3.57,-5.03,;-4.91,-4.26,;-3.57,-6.57,;-4.91,-7.34,;-2.24,-7.34,;-.91,-6.57,;.56,-7.04,;1.46,-5.8,;.56,-4.55,;-.91,-5.03,)| | PDB
UniProtKB/SwissProt
GoogleScholar
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| PC cid
PC sid
UniChem
| | n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q20V8HXK |
More data for this
Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM609015
(US11702409, Example 82a | US11702409, Example 82b)Show SMILES COC1CN(CCn2cc3cc(ccc3n2)-c2nn(C3CC4(C3)CN(C4)C(=O)C=C)c(C)c2-c2c(Cl)c(C)cc3[nH]ncc23)C1 |(11.96,-2.41,;10.87,-1.32,;9.39,-1.72,;8.62,-3.05,;7.28,-2.28,;5.79,-2.68,;4.71,-1.59,;3.22,-1.99,;2.07,-.96,;.74,-1.73,;-.72,-1.26,;-1.87,-2.29,;-1.55,-3.79,;-.08,-4.27,;1.06,-3.24,;2.59,-3.4,;-3.33,-1.81,;-3.81,-.35,;-5.35,-.35,;-6.12,.99,;-7.61,1.39,;-7.21,2.87,;-5.72,2.48,;-8.7,3.27,;-8.3,4.76,;-6.81,4.36,;-9.39,5.85,;-8.99,7.34,;-10.87,5.45,;-11.96,6.54,;-5.83,-1.81,;-7.29,-2.29,;-4.58,-2.72,;-4.58,-4.26,;-3.25,-5.03,;-1.76,-4.63,;-3.25,-6.57,;-1.91,-7.34,;-4.58,-7.34,;-5.91,-6.57,;-7.38,-7.04,;-8.28,-5.8,;-7.38,-4.55,;-5.91,-5.03,;8.05,-.95,)| | PDB
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GoogleScholar
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| PC cid
PC sid
UniChem
| | n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q20V8HXK |
More data for this
Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608864
(US11702409, Example 17a | US11702409, Example 17b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc2n(CCN3CCOCC3)ncc2c1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-4.14,-.92,;-2.68,-.44,;-1.43,-1.35,;-.19,-.44,;-.66,1.02,;-2.2,1.02,;-2.97,2.35,;-4.46,2.75,;-4.06,4.24,;-2.58,3.84,;-5.55,4.64,;-5.15,6.13,;-3.66,5.73,;-6.24,7.21,;-5.84,8.7,;-7.73,6.82,;-8.82,7.9,;1.28,-.92,;1.6,-2.43,;3.06,-2.9,;4.21,-1.87,;5.74,-2.03,;6.51,-3.37,;5.74,-4.7,;6.51,-6.03,;5.74,-7.37,;6.51,-8.7,;8.05,-8.7,;8.82,-7.37,;8.05,-6.03,;6.36,-.63,;5.22,.4,;3.89,-.37,;2.42,.11,;-1.43,-2.89,;-2.77,-3.66,;-4.1,-2.89,;-2.77,-5.2,;-4.1,-5.97,;-1.43,-5.97,;-.1,-5.2,;1.36,-5.68,;2.27,-4.43,;1.36,-3.18,;-.1,-3.66,)| | PDB
UniProtKB/SwissProt
GoogleScholar
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| PC cid
PC sid
UniChem
| | n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q20V8HXK |
More data for this
Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM50579987
(CHEMBL5083497 | US11702409, Example 18b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc2n(CCN3CC[C@H](F)C3)ncc2c1)-c1c(Cl)c(C)cc2[nH]ncc12 |r,wD:27.30,(54.94,-11.31,;56.4,-10.83,;57.65,-11.73,;58.9,-10.82,;58.42,-9.35,;56.88,-9.36,;55.97,-8.11,;56.21,-6.59,;54.69,-6.35,;54.45,-7.88,;55.08,-4.86,;53.59,-4.46,;53.19,-5.96,;52.82,-3.13,;53.58,-1.79,;51.28,-3.13,;50.5,-1.8,;60.36,-11.29,;60.68,-12.79,;62.14,-13.26,;63.28,-12.22,;64.82,-12.36,;65.6,-13.68,;64.85,-15.02,;65.63,-16.35,;67.17,-16.48,;67.51,-17.99,;66.19,-18.77,;66.04,-20.31,;65.03,-17.76,;65.42,-10.95,;64.27,-9.93,;62.95,-10.72,;61.48,-10.26,;57.67,-13.27,;56.34,-14.04,;55.01,-13.27,;56.34,-15.58,;55,-16.35,;57.67,-16.35,;59,-15.57,;60.47,-16.05,;61.38,-14.8,;60.47,-13.55,;59,-14.03,)| | PDB
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| PC cid
PC sid
UniChem
| | n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q20V8HXK |
More data for this
Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM609006
(US11702409, Example 76a | US11702409, Example 76b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc2N(CCc2c1)C(=N)CN1CC[C@H](F)C1)-c1c(Cl)c(C)cc2[nH]ncc12 |r,wU:32.37,(-2.78,3.57,;-1.53,2.66,;-1.53,1.12,;-.07,.65,;.84,1.89,;-.07,3.14,;.33,4.63,;1.67,5.4,;.9,6.73,;-.44,5.96,;2.23,7.5,;1.46,8.83,;.13,8.06,;1.86,10.32,;.77,11.41,;3.35,10.72,;4.43,9.63,;.33,-.84,;-.07,-2.33,;1.02,-3.42,;2.51,-3.02,;3.8,-3.86,;5,-2.89,;4.45,-1.45,;2.91,-1.53,;1.82,-.44,;3.8,-5.4,;2.47,-6.17,;5.14,-6.17,;5.14,-7.71,;3.89,-8.61,;4.37,-10.08,;5.91,-10.08,;6.68,-11.41,;6.38,-8.61,;-2.78,.22,;-2.62,-1.31,;-1.53,-2.4,;-3.86,-2.22,;-3.7,-3.75,;-5.27,-1.59,;-5.43,-.06,;-6.68,.84,;-6.2,2.31,;-4.66,2.31,;-4.18,.84,)| | PDB
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| PC cid
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UniChem
| | n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q20V8HXK |
More data for this
Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608857
(US11702409, Example 15a | US11702409, Example 15b)Show SMILES CN(C)CCn1ncc2cc(ccc12)-c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1-c1c(Cl)c(C)cc2[nH]ncc12 |(6.12,-8.04,;6.89,-6.7,;8.43,-6.7,;6.12,-5.37,;6.89,-4.03,;6.12,-2.7,;6.75,-1.29,;5.6,-.26,;4.27,-1.03,;2.81,-.56,;1.66,-1.59,;1.98,-3.09,;3.45,-3.57,;4.59,-2.54,;.2,-1.11,;-.28,.35,;-1.82,.35,;-2.59,1.69,;-4.08,2.09,;-3.68,3.57,;-2.19,3.17,;-5.17,3.97,;-4.77,5.46,;-3.28,5.06,;-5.86,6.55,;-5.46,8.04,;-7.34,6.15,;-8.43,7.24,;-2.29,-1.11,;-3.76,-1.59,;-1.05,-2.02,;-1.05,-3.56,;-2.38,-4.33,;-3.72,-3.56,;-2.38,-5.87,;-3.72,-6.64,;-1.05,-6.64,;.28,-5.87,;1.75,-6.34,;2.65,-5.1,;1.75,-3.85,;.28,-4.33,)| | PDB
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| PC cid
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UniChem
| | n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q20V8HXK |
More data for this
Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM50579985
(JDQ-443 | JDQ443 | Jdq 443 | Jdq-443 | Nvp-jdq-443...)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc2n(C)ncc2c1)-c1c(Cl)c(C)cc2[nH]ncc12 |(8.62,-12.01,;10.09,-11.52,;11.34,-12.43,;12.58,-11.52,;12.1,-10.05,;10.56,-10.06,;9.66,-8.81,;9.89,-7.29,;8.37,-7.05,;8.13,-8.58,;8.77,-5.56,;7.27,-5.16,;6.88,-6.65,;6.5,-3.83,;7.27,-2.49,;4.96,-3.83,;4.19,-2.5,;14.04,-11.99,;15.18,-10.95,;16.64,-11.42,;16.97,-12.93,;18.31,-13.69,;19.71,-13.06,;18,-15.2,;16.47,-15.37,;15.84,-13.97,;14.37,-13.49,;11.35,-13.97,;10.02,-14.74,;8.69,-13.97,;10.02,-16.28,;8.69,-17.05,;11.35,-17.05,;12.69,-16.27,;14.15,-16.75,;15.06,-15.5,;14.15,-14.25,;12.69,-14.73,)| | PDB
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| Purchase
MCE
PC cid
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UniChem
| | n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q20V8HXK |
More data for this
Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608852
(US11702409, Example 13a | US11702409, Example 13b)Show SMILES CN1CCN(C1=O)c1ccc(cc1)-c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1-c1c(Cl)c(C)cc2[nH]ncc12 |(9.19,-2.83,;7.78,-3.45,;7.46,-4.96,;5.93,-5.12,;5.3,-3.71,;6.45,-2.68,;6.05,-1.2,;3.84,-3.24,;3.52,-1.73,;2.05,-1.26,;.91,-2.29,;1.23,-3.79,;2.69,-4.27,;-.56,-1.81,;-1.03,-.35,;-2.57,-.35,;-3.34,.99,;-4.83,1.39,;-4.43,2.87,;-2.94,2.48,;-5.92,3.27,;-5.52,4.76,;-4.03,4.36,;-6.61,5.85,;-6.21,7.34,;-8.1,5.45,;-9.19,6.54,;-3.05,-1.81,;-4.51,-2.29,;-1.8,-2.72,;-1.8,-4.26,;-3.14,-5.03,;-4.47,-4.26,;-3.14,-6.57,;-4.47,-7.34,;-1.8,-7.34,;-.47,-6.57,;1,-7.04,;1.9,-5.8,;1,-4.55,;-.47,-5.03,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM609017
(US11702409, Example 83a | US11702409, Example 83b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc2n(CCO)ncc2c1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-2.96,-2.11,;-1.49,-1.63,;-.25,-2.54,;1,-1.63,;.52,-.17,;-1.02,-.17,;-1.92,1.08,;-1.68,2.6,;-3.2,2.84,;-3.44,1.32,;-2.96,4.36,;-4.48,4.6,;-4.72,3.08,;-5.39,5.85,;-4.69,7.22,;-6.93,5.85,;-7.7,7.18,;2.47,-2.11,;2.79,-3.61,;4.25,-4.09,;5.39,-3.06,;6.93,-3.22,;7.7,-4.55,;6.93,-5.89,;7.7,-7.22,;7.55,-1.81,;6.41,-.78,;5.07,-1.55,;3.61,-1.08,;-.25,-4.08,;-1.58,-4.85,;-2.91,-4.08,;-1.58,-6.39,;-2.91,-7.16,;-.25,-7.16,;1.09,-6.39,;2.55,-6.86,;3.46,-5.62,;2.55,-4.37,;1.09,-4.85,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608943
(US11702409, Example 44a | US11702409, Example 44b)Show SMILES COCCN1CCc2cc(ccc12)-c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1-c1c(Cl)c(C)cc2[nH]ncc12 |(9.59,-6.07,;8.05,-6.07,;7.28,-4.73,;5.74,-4.73,;4.97,-3.4,;5.59,-1.99,;4.45,-.96,;3.12,-1.73,;1.65,-1.26,;.51,-2.29,;.83,-3.79,;2.29,-4.27,;3.44,-3.24,;-.96,-1.81,;-1.43,-.35,;-2.97,-.35,;-3.74,.99,;-5.23,1.39,;-4.83,2.87,;-3.35,2.48,;-6.32,3.27,;-5.92,4.76,;-4.43,4.36,;-7.01,5.85,;-6.61,7.34,;-8.5,5.45,;-9.59,6.54,;-3.45,-1.81,;-4.91,-2.29,;-2.2,-2.72,;-2.2,-4.26,;-3.54,-5.03,;-4.87,-4.26,;-3.54,-6.57,;-4.87,-7.34,;-2.2,-7.34,;-.87,-6.57,;.59,-7.04,;1.5,-5.8,;.59,-4.55,;-.87,-5.03,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608876
(US11702409, Example 22a | US11702409, Example 22b)Show SMILES CC(=O)N1CCc2cc(ccc12)-c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1-c1c(Cl)c(C)cc2[nH]ncc12 |(7.89,-5.28,;6.35,-5.28,;5.58,-6.61,;5.58,-3.94,;6.2,-2.54,;5.06,-1.51,;3.73,-2.28,;2.26,-1.8,;1.12,-2.83,;1.44,-4.34,;2.9,-4.81,;4.05,-3.78,;-.35,-2.36,;-.82,-.89,;-2.36,-.89,;-3.13,.44,;-4.62,.84,;-4.22,2.33,;-2.73,1.93,;-5.71,2.73,;-5.31,4.22,;-3.82,3.82,;-6.4,5.3,;-7.89,4.91,;-6,6.79,;-7.09,7.88,;-2.84,-2.36,;-4.3,-2.83,;-1.59,-3.26,;-1.59,-4.8,;-2.93,-5.57,;-4.26,-4.8,;-2.93,-7.11,;-4.26,-7.88,;-1.59,-7.88,;-.26,-7.11,;1.2,-7.59,;2.11,-6.34,;1.2,-5.09,;-.26,-5.57,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608850
(US11702409, Example 12a | US11702409, Example 12b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc2[nH]ncc2c1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-2.64,-2.29,;-1.17,-1.81,;.07,-2.72,;1.32,-1.81,;.84,-.35,;-.7,-.35,;-1.47,.99,;-2.95,1.39,;-2.56,2.87,;-1.07,2.48,;-4.04,3.27,;-3.65,4.76,;-2.16,4.36,;-4.73,5.85,;-4.34,7.34,;-6.22,5.45,;-7.31,6.54,;2.78,-2.29,;3.69,-1.04,;5.22,-1.2,;5.85,-2.61,;7.31,-3.08,;7.31,-4.62,;5.85,-5.1,;4.94,-3.85,;3.41,-3.69,;.07,-4.26,;-1.26,-5.03,;-2.59,-4.26,;-1.26,-6.57,;-2.59,-7.34,;.07,-7.34,;1.41,-6.57,;2.87,-7.04,;3.78,-5.8,;2.87,-4.55,;1.41,-5.03,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM50579990
(CHEMBL5081366 | US11702409, Example 52b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc(OCCO)cc1)-c1c(Cl)c(C)cc2[nH]ncc12 |(30.48,-32.18,;31.94,-31.7,;33.19,-32.6,;34.43,-31.69,;33.95,-30.23,;32.41,-30.23,;31.51,-28.99,;31.75,-27.46,;30.22,-27.22,;29.99,-28.75,;30.62,-25.73,;29.13,-25.34,;28.73,-26.83,;28.35,-24,;29.12,-22.67,;26.81,-24.01,;26.04,-22.67,;35.9,-32.16,;37.03,-31.13,;38.49,-31.59,;38.83,-33.1,;40.29,-33.57,;41.43,-32.53,;42.9,-33,;44.04,-31.96,;37.69,-34.14,;36.22,-33.67,;33.2,-34.14,;31.88,-34.91,;30.54,-34.14,;31.87,-36.46,;30.54,-37.22,;33.21,-37.23,;34.54,-36.45,;36.01,-36.92,;36.91,-35.68,;36.01,-34.43,;34.54,-34.9,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM50579988
(CHEMBL5075960 | US11702409, Example 35b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc(cc1)N1CCC1=O)-c1c(Cl)c(C)cc2[nH]ncc12 |(75.29,-12.15,;76.75,-11.66,;78,-12.57,;79.24,-11.66,;78.76,-10.19,;77.22,-10.2,;76.32,-8.95,;76.56,-7.43,;75.03,-7.19,;74.8,-8.72,;75.43,-5.7,;73.94,-5.3,;73.54,-6.8,;73.16,-3.97,;73.93,-2.63,;71.62,-3.97,;70.85,-2.64,;80.71,-12.13,;81.84,-11.09,;83.3,-11.56,;83.64,-13.07,;82.5,-14.11,;81.03,-13.63,;85.1,-13.54,;85.8,-14.91,;87.17,-14.2,;86.46,-12.83,;86.93,-11.36,;78.01,-14.11,;76.69,-14.88,;75.35,-14.11,;76.68,-16.42,;75.35,-17.19,;78.02,-17.19,;79.35,-16.41,;80.82,-16.89,;81.72,-15.64,;80.82,-14.39,;79.35,-14.87,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608976
(US11702409, Example 61a | US11702409, Example 61b)Show SMILES COCCNc1ccc(-c2nn(C3CC4(C3)CN(C4)C(=O)C=C)c(C)c2-c2c(Cl)c(C)cc3[nH]ncc23)c(F)c1 |(9.5,-3.1,;8.04,-2.63,;6.89,-3.66,;5.43,-3.18,;4.28,-4.21,;2.82,-3.74,;1.67,-4.77,;.21,-4.29,;-.11,-2.79,;-1.58,-2.31,;-2.05,-.84,;-3.59,-.84,;-4.5,.4,;-4.26,1.92,;-5.78,2.16,;-6.02,.64,;-5.54,3.68,;-7.06,3.93,;-7.3,2.4,;-7.96,5.17,;-9.5,5.17,;-7.26,6.54,;-8.1,7.83,;-4.07,-2.31,;-5.53,-2.79,;-2.82,-3.21,;-2.82,-4.75,;-4.15,-5.52,;-5.49,-4.75,;-4.15,-7.06,;-5.49,-7.83,;-2.82,-7.83,;-1.49,-7.06,;-.02,-7.54,;.88,-6.29,;-.02,-5.05,;-1.49,-5.52,;1.03,-1.75,;.71,-.25,;2.5,-2.23,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
More data for this
Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608994
(US11702409, Example 70a | US11702409, Example 70b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccccc1)-c1c(Cl)c(C)cc2[nH]nc(N)c12 |(-2.19,-2.79,;-.73,-2.31,;.52,-3.21,;1.77,-2.31,;1.29,-.84,;-.25,-.84,;-1.15,.4,;-.91,1.92,;-2.43,2.16,;-2.68,.64,;-2.19,3.68,;-3.72,3.93,;-3.96,2.4,;-4.62,5.17,;-6.16,5.17,;-3.92,6.54,;-4.76,7.83,;3.23,-2.79,;3.55,-4.29,;5.02,-4.77,;6.16,-3.74,;5.84,-2.23,;4.38,-1.75,;.52,-4.75,;1.85,-5.52,;3.34,-5.13,;1.85,-7.06,;3.19,-7.83,;.52,-7.83,;-.81,-7.06,;-2.28,-7.54,;-3.18,-6.29,;-2.28,-5.05,;-2.75,-3.58,;-.81,-5.52,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608933
(US11702409, Example 39a | US11702409, Example 39b)Show SMILES COCCOCc1ccc(cc1)-c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1-c1c(Cl)c(C)cc2[nH]ncc12 |(7.2,.03,;8.69,-.37,;9.09,-1.86,;8,-2.95,;6.51,-2.55,;5.42,-3.64,;3.94,-3.24,;2.79,-4.27,;1.33,-3.79,;1.01,-2.29,;2.15,-1.26,;3.61,-1.73,;-.46,-1.81,;-.93,-.35,;-2.47,-.35,;-3.24,.99,;-4.73,1.39,;-4.33,2.87,;-2.85,2.48,;-5.82,3.27,;-5.42,4.76,;-3.94,4.36,;-6.51,5.85,;-6.11,7.34,;-8,5.45,;-9.09,6.54,;-2.95,-1.81,;-4.42,-2.29,;-1.7,-2.72,;-1.7,-4.26,;-3.04,-5.03,;-4.37,-4.26,;-3.04,-6.57,;-4.37,-7.34,;-1.7,-7.34,;-.37,-6.57,;1.09,-7.04,;2,-5.8,;1.09,-4.55,;-.37,-5.03,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
More data for this
Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608968
(US11702409, Example 57a | US11702409, Example 57b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc(O)cc1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-2.57,-2.29,;-1.11,-1.81,;.14,-2.72,;1.39,-1.81,;.91,-.35,;-.63,-.35,;-1.4,.99,;-2.89,1.39,;-2.49,2.87,;-1,2.48,;-3.98,3.27,;-3.58,4.76,;-2.09,4.36,;-4.67,5.85,;-4.27,7.34,;-6.15,5.45,;-7.24,6.54,;2.85,-2.29,;3.17,-3.79,;4.63,-4.27,;5.78,-3.24,;7.24,-3.71,;5.46,-1.73,;3.99,-1.26,;.14,-4.26,;-1.19,-5.03,;-2.53,-4.26,;-1.19,-6.57,;-2.53,-7.34,;.14,-7.34,;1.47,-6.57,;2.94,-7.04,;3.84,-5.8,;2.94,-4.55,;1.47,-5.03,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
More data for this
Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608955
(US11702409, Example 50a | US11702409, Example 50b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc(cc1)N1CCS(=O)(=O)CC1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-4.86,-2.38,;-3.4,-1.9,;-2.15,-2.81,;-.91,-1.9,;-1.38,-.44,;-2.92,-.44,;-3.69,.9,;-3.29,2.38,;-4.78,2.78,;-5.18,1.3,;-4.38,4.27,;-5.87,4.67,;-6.27,3.18,;-6.64,6,;-6.05,7.43,;-8.13,5.6,;-9.22,6.69,;.56,-2.38,;.88,-3.88,;2.34,-4.36,;3.49,-3.33,;3.17,-1.82,;1.7,-1.35,;4.95,-3.8,;5.27,-5.31,;6.74,-5.79,;7.88,-4.76,;9.22,-3.99,;8.65,-6.09,;7.56,-3.25,;6.1,-2.77,;-2.15,-4.35,;-3.49,-5.12,;-4.82,-4.35,;-3.49,-6.66,;-4.82,-7.43,;-2.15,-7.43,;-.82,-6.66,;.65,-7.13,;1.55,-5.89,;.65,-4.64,;-.82,-5.12,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM50579991
(CHEMBL5078639 | US11702409, Example 56b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc2CC(CO)Oc2c1)-c1c(Cl)c(C)cc2[nH]ncc12 |(54.63,-31.99,;56.1,-31.51,;57.34,-32.41,;58.59,-31.5,;58.11,-30.04,;56.57,-30.04,;55.67,-28.8,;55.9,-27.27,;54.38,-27.04,;54.14,-28.56,;54.78,-25.54,;53.28,-25.15,;52.89,-26.64,;52.51,-23.81,;53.28,-22.48,;50.97,-23.82,;50.2,-22.49,;60.05,-31.97,;61.18,-30.94,;62.65,-31.4,;62.98,-32.91,;64.32,-33.68,;64,-35.19,;65.04,-36.33,;64.56,-37.79,;62.47,-35.35,;61.84,-33.95,;60.37,-33.47,;57.36,-33.95,;56.03,-34.72,;54.7,-33.95,;56.03,-36.26,;54.7,-37.03,;57.36,-37.03,;58.7,-36.25,;60.16,-36.73,;61.07,-35.48,;60.16,-34.23,;58.69,-34.71,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608882
(US11702409, Example 25a | US11702409, Example 25b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc2cnccc2c1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-2.02,.21,;-.77,-.7,;-.77,-2.24,;.69,-2.71,;1.6,-1.47,;.69,-.22,;1.09,1.27,;2.42,2.04,;1.65,3.37,;.32,2.6,;2.99,4.14,;2.22,5.47,;.88,4.7,;2.61,6.96,;1.53,8.05,;4.1,7.36,;5.19,6.27,;1.46,-4.05,;.69,-5.38,;1.46,-6.72,;3,-6.72,;3.77,-8.05,;5.31,-8.05,;6.08,-6.72,;5.31,-5.38,;3.77,-5.38,;3,-4.05,;-2.02,-3.14,;-3.43,-2.52,;-3.59,-.99,;-4.67,-3.42,;-6.08,-2.8,;-4.51,-4.95,;-3.11,-5.58,;-2.63,-7.04,;-1.09,-7.04,;-.61,-5.58,;-1.86,-4.68,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608949
(US11702409, Example 47a | US11702409, Example 47b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc(CO)cc1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-3.82,-3,;-2.36,-2.52,;-1.11,-3.43,;.14,-2.52,;-.34,-1.06,;-1.88,-1.06,;-2.65,.28,;-2.25,1.76,;-3.74,2.16,;-4.14,.67,;-3.34,3.65,;-4.83,4.05,;-5.23,2.56,;-5.6,5.38,;-7.14,5.38,;-4.83,6.71,;-5.6,8.05,;1.6,-3,;1.92,-4.51,;3.38,-4.98,;4.53,-3.95,;5.99,-4.43,;7.14,-3.4,;4.21,-2.44,;2.74,-1.97,;-1.11,-4.97,;-2.44,-5.74,;-3.78,-4.97,;-2.44,-7.28,;-3.78,-8.05,;-1.11,-8.05,;.22,-7.28,;1.69,-7.75,;2.59,-6.51,;1.69,-5.26,;.22,-5.74,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608886
(1-{6-[(4M)-4-(5-Chloro-6- methyl-1H-indazol-4-yl)-...)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccccc1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-2.38,-2.83,;-.92,-2.36,;.33,-3.26,;1.57,-2.36,;1.1,-.89,;-.44,-.89,;-1.21,.44,;-2.7,.84,;-2.3,2.33,;-.81,1.93,;-3.79,2.73,;-3.39,4.22,;-1.9,3.82,;-4.48,5.3,;-5.97,4.91,;-4.08,6.79,;-5.17,7.88,;3.04,-2.83,;3.36,-4.34,;4.82,-4.81,;5.97,-3.78,;5.65,-2.28,;4.18,-1.8,;.33,-4.8,;-1.01,-5.57,;-2.34,-4.8,;-1.01,-7.11,;-2.34,-7.88,;.33,-7.88,;1.66,-7.11,;3.13,-7.59,;4.03,-6.34,;3.13,-5.09,;1.66,-5.57,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608832
(US11702409, Example 5a | US11702409, Example 5b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc(CN2CCCS2(=O)=O)cc1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-4.61,-2.29,;-3.15,-1.81,;-1.9,-2.72,;-.66,-1.81,;-1.13,-.35,;-2.67,-.35,;-3.44,.99,;-4.93,1.39,;-4.53,2.87,;-3.05,2.48,;-6.02,3.27,;-5.62,4.76,;-4.13,4.36,;-6.71,5.85,;-6.31,7.34,;-8.2,5.45,;-9.29,6.54,;.81,-2.29,;1.95,-1.26,;3.42,-1.73,;3.74,-3.24,;5.22,-3.64,;6.31,-2.55,;6.23,-1.01,;7.67,-.46,;8.64,-1.66,;7.8,-2.95,;9.29,-2.55,;8.57,-4.28,;2.59,-4.27,;1.13,-3.79,;-1.9,-4.26,;-3.24,-5.03,;-4.57,-4.26,;-3.24,-6.57,;-4.57,-7.34,;-1.9,-7.34,;-.57,-6.57,;.89,-7.04,;1.8,-5.8,;.89,-4.55,;-.57,-5.03,)| | PDB
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GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608978
(US11702409, Example 62a | US11702409, Example 62b)Show SMILES COC(=O)c1ccc(cc1)-c1nn(C2CC3(C2)CN(C3)C(=O)OC(C)(C)C)c(C)c1-c1c(Cl)c(C)cc2n(ncc12)S(=O)(=O)c1ccc(C)cc1 |(6.1,4.96,;4.61,5.36,;3.52,4.27,;3.92,2.78,;2.03,4.67,;.94,3.58,;-.54,3.98,;-.94,5.47,;.15,6.55,;1.63,6.16,;-2.43,5.86,;-2.91,7.33,;-4.45,7.33,;-5.22,8.66,;-4.82,10.15,;-6.31,10.55,;-6.7,9.06,;-7.79,10.95,;-7.39,12.44,;-5.91,12.04,;-8.16,13.77,;-9.7,13.77,;-7.39,15.1,;-8.16,16.44,;-8.93,17.77,;-6.83,17.21,;-9.5,15.67,;-4.92,5.86,;-6.41,5.47,;-3.68,4.96,;-3.68,3.42,;-2.34,2.65,;-.86,3.05,;-2.34,1.11,;-1.01,.34,;-3.68,.34,;-5.01,1.11,;-6.48,.63,;-7.38,1.88,;-6.48,3.13,;-5.01,2.65,;-6.95,-.83,;-5.49,-1.31,;-8.42,-.36,;-7.43,-2.3,;-6.4,-3.44,;-6.87,-4.9,;-8.38,-5.22,;-8.85,-6.69,;-9.41,-4.08,;-8.93,-2.62,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608984
(US11702409, Example 65a | US11702409, Example 65b)Show SMILES CN(C)CCNC(=O)c1ccc(cc1)-c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1-c1c(Cl)c(C)cc2[nH]ncc12 |(9.33,-6.4,;8.93,-4.91,;10.02,-3.82,;7.44,-4.51,;7.04,-3.02,;5.56,-2.63,;4.47,-3.71,;4.79,-5.22,;3,-3.24,;1.86,-4.27,;.39,-3.79,;.07,-2.29,;1.22,-1.26,;2.68,-1.73,;-1.39,-1.81,;-1.87,-.35,;-3.41,-.35,;-4.18,.99,;-5.66,1.39,;-5.27,2.87,;-3.78,2.48,;-6.75,3.27,;-6.35,4.76,;-4.87,4.36,;-7.44,5.85,;-7.04,7.34,;-8.93,5.45,;-10.02,6.54,;-3.88,-1.81,;-5.35,-2.29,;-2.64,-2.72,;-2.64,-4.26,;-3.97,-5.03,;-5.3,-4.26,;-3.97,-6.57,;-5.3,-7.34,;-2.64,-7.34,;-1.3,-6.57,;.16,-7.04,;1.07,-5.8,;.16,-4.55,;-1.3,-5.03,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608952
(US11702409, Example 48)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc(CN2CCCC2=O)cc1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-4.81,-2.3,;-3.34,-1.82,;-2.09,-2.73,;-.85,-1.82,;-1.32,-.36,;-2.86,-.36,;-3.63,.98,;-3.24,2.47,;-4.72,2.86,;-5.12,1.38,;-4.33,4.35,;-5.81,4.75,;-6.21,3.26,;-6.58,6.08,;-8.07,5.69,;-5.99,7.51,;-4.47,7.71,;.62,-2.3,;.94,-3.8,;2.4,-4.28,;3.54,-3.25,;5.01,-3.72,;5.33,-5.23,;4.3,-6.37,;5.07,-7.71,;6.58,-7.39,;6.74,-5.86,;8.07,-5.09,;3.22,-1.74,;1.76,-1.27,;-2.09,-4.27,;-3.43,-5.04,;-4.76,-4.27,;-3.43,-6.58,;-4.76,-7.35,;-2.09,-7.35,;-.76,-6.58,;.7,-7.05,;1.61,-5.81,;.7,-4.56,;-.76,-5.04,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608974
(US11702409, Example 60a | US11702409, Example 60b)Show SMILES COCCOc1ccc(-c2nn(C3CC4(C3)CN(C4)C(=O)C=C)c(C)c2-c2c(Cl)c(C)cc3[nH]ncc23)c(F)c1 |(9.89,-2.46,;8.42,-1.98,;7.28,-3.01,;5.81,-2.54,;4.67,-3.57,;3.2,-3.09,;2.06,-4.12,;.59,-3.65,;.27,-2.14,;-1.19,-1.66,;-1.67,-.2,;-3.21,-.2,;-4.11,1.05,;-3.87,2.57,;-5.39,2.81,;-5.63,1.29,;-5.15,4.33,;-6.67,4.57,;-6.91,3.05,;-7.58,5.82,;-6.88,7.19,;-9.12,5.82,;-9.89,7.15,;-3.68,-1.66,;-5.15,-2.14,;-2.44,-2.57,;-2.44,-4.11,;-1.1,-4.88,;.39,-4.48,;-1.1,-6.42,;.23,-7.19,;-2.44,-7.19,;-3.77,-6.42,;-5.23,-6.89,;-6.14,-5.65,;-5.23,-4.4,;-3.77,-4.88,;1.42,-1.11,;1.1,.4,;2.88,-1.58,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608982
(US11702409, Example 64a | US11702409, Example 64b)Show SMILES COCCNC(=O)c1ccc(cn1)-c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1-c1c(Cl)c(C)cc2[nH]ncc12 |(9.67,-6.4,;9.28,-4.91,;7.79,-4.51,;7.39,-3.02,;5.9,-2.63,;4.81,-3.71,;5.13,-5.22,;3.35,-3.24,;2.2,-4.27,;.74,-3.79,;.42,-2.29,;1.56,-1.26,;3.03,-1.73,;-1.05,-1.81,;-1.52,-.35,;-3.06,-.35,;-3.83,.99,;-5.32,1.39,;-4.92,2.87,;-3.43,2.48,;-6.41,3.27,;-6.01,4.76,;-4.52,4.36,;-7.1,5.85,;-6.7,7.34,;-8.59,5.45,;-9.67,6.54,;-3.54,-1.81,;-5,-2.29,;-2.29,-2.72,;-2.29,-4.26,;-3.62,-5.03,;-4.96,-4.26,;-3.62,-6.57,;-4.96,-7.34,;-2.29,-7.34,;-.96,-6.57,;.51,-7.04,;1.41,-5.8,;.51,-4.55,;-.96,-5.03,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608990
(US11702409, Example 68a | US11702409, Example 68b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc(cc1)C(O)=O)-c1c(Cl)c(C)cc2[nH]ncc12 |(-3.12,-2.29,;-1.65,-1.81,;-.41,-2.72,;.84,-1.81,;.36,-.35,;-1.18,-.35,;-1.95,.99,;-3.43,1.39,;-3.03,2.87,;-1.55,2.48,;-4.52,3.27,;-4.12,4.76,;-2.64,4.36,;-5.21,5.85,;-4.81,7.34,;-6.7,5.45,;-7.79,6.54,;2.31,-2.29,;2.63,-3.79,;4.09,-4.27,;5.23,-3.24,;4.91,-1.73,;3.45,-1.26,;6.7,-3.71,;7.79,-2.63,;7.02,-5.22,;-.41,-4.26,;-1.74,-5.03,;-3.07,-4.26,;-1.74,-6.57,;-3.07,-7.34,;-.41,-7.34,;.93,-6.57,;2.39,-7.04,;3.3,-5.8,;2.39,-4.55,;.93,-5.03,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608872
(US11702409, Example 21a | US11702409, Example 21b)Show SMILES CN1Cc2cc(ccc2CC1=O)-c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1-c1c(Cl)c(C)cc2[nH]ncc12 |(5.3,-8.09,;4.98,-6.59,;3.52,-6.11,;3.2,-4.6,;1.73,-4.13,;1.41,-2.62,;2.56,-1.59,;4.02,-2.07,;4.34,-3.57,;5.81,-4.05,;6.13,-5.55,;7.59,-6.03,;-.05,-2.14,;-.53,-.68,;-2.07,-.68,;-2.84,.65,;-4.32,1.05,;-3.93,2.54,;-2.44,2.14,;-5.41,2.94,;-5.02,4.43,;-3.53,4.03,;-6.1,5.51,;-7.59,5.12,;-5.71,7,;-6.79,8.09,;-2.54,-2.14,;-4.01,-2.62,;-1.3,-3.05,;-1.3,-4.59,;-2.63,-5.36,;-3.96,-4.59,;-2.63,-6.9,;-3.96,-7.67,;-1.3,-7.67,;.04,-6.9,;1.5,-7.38,;2.41,-6.13,;1.5,-4.88,;.04,-5.36,)| | PDB
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608970
(US11702409, Example 58a | US11702409, Example 58b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc(O)cc1F)-c1c(Cl)c(C)cc2[nH]ncc12 |(-2.57,-2.29,;-1.11,-1.81,;.14,-2.72,;1.39,-1.81,;.91,-.35,;-.63,-.35,;-1.4,.99,;-2.89,1.39,;-2.49,2.87,;-1,2.48,;-3.98,3.27,;-3.58,4.76,;-2.09,4.36,;-4.67,5.85,;-4.27,7.34,;-6.15,5.45,;-7.24,6.54,;2.85,-2.29,;3.17,-3.79,;4.63,-4.27,;5.78,-3.24,;7.24,-3.71,;5.46,-1.73,;3.99,-1.26,;3.67,.25,;.14,-4.26,;-1.19,-5.03,;-2.53,-4.26,;-1.19,-6.57,;-2.53,-7.34,;.14,-7.34,;1.47,-6.57,;2.94,-7.04,;3.84,-5.8,;2.94,-4.55,;1.47,-5.03,)| | PDB
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608838
(US11702409, Example 8a | US11702409, Example 8b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1cnc2n(C)ccc2c1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-2.99,-2.29,;-1.52,-1.81,;-.28,-2.72,;.97,-1.81,;.49,-.35,;-1.05,-.35,;-1.82,.99,;-3.31,1.39,;-2.91,2.87,;-1.42,2.48,;-4.4,3.27,;-4,4.76,;-2.51,4.36,;-5.09,5.85,;-4.69,7.34,;-6.57,5.45,;-7.66,6.54,;2.43,-2.29,;2.75,-3.79,;4.22,-4.27,;5.36,-3.24,;6.89,-3.4,;7.66,-4.73,;7.52,-1.99,;6.37,-.96,;5.04,-1.73,;3.58,-1.26,;-.28,-4.26,;-1.61,-5.03,;-2.95,-4.26,;-1.61,-6.57,;-2.95,-7.34,;-.28,-7.34,;1.05,-6.57,;2.52,-7.04,;3.42,-5.8,;2.52,-4.55,;1.05,-5.03,)| | PDB
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608880
(US11702409, Example 24a | US11702409, Example 24b)Show SMILES CN1C(=O)Cc2cc(ccc12)-c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1-c1c(Cl)c(C)cc2[nH]ncc12 |(3.29,-8.7,;3.69,-7.21,;5.09,-6.58,;6.43,-7.35,;4.93,-5.05,;3.42,-4.73,;2.65,-3.4,;1.11,-3.4,;.34,-4.73,;1.11,-6.07,;2.65,-6.07,;.34,-2.07,;1.25,-.82,;.34,.43,;.74,1.91,;2.08,2.68,;1.31,4.02,;-.03,3.25,;2.64,4.79,;1.87,6.12,;.54,5.35,;2.27,7.61,;1.18,8.7,;3.76,8.01,;4.85,6.92,;-1.12,-.05,;-2.37,.86,;-1.12,-1.59,;-2.37,-2.49,;-3.77,-1.87,;-3.93,-.34,;-5.02,-2.77,;-6.43,-2.15,;-4.86,-4.3,;-3.45,-4.93,;-2.97,-6.4,;-1.43,-6.4,;-.96,-4.93,;-2.2,-4.03,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608980
(US11702409, Example 63a | US11702409, Example 63b)Show SMILES COCCNC(=O)c1ccc(cc1F)-c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1-c1c(Cl)c(C)cc2[nH]ncc12 |(9.67,-6.4,;9.28,-4.91,;7.79,-4.51,;7.39,-3.02,;5.9,-2.63,;4.81,-3.71,;5.13,-5.22,;3.35,-3.24,;2.2,-4.27,;.74,-3.79,;.42,-2.29,;1.56,-1.26,;3.03,-1.73,;4.17,-.7,;-1.05,-1.81,;-1.52,-.35,;-3.06,-.35,;-3.83,.99,;-5.32,1.39,;-4.92,2.87,;-3.43,2.48,;-6.41,3.27,;-6.01,4.76,;-4.52,4.36,;-7.1,5.85,;-6.7,7.34,;-8.59,5.45,;-9.67,6.54,;-3.54,-1.81,;-5,-2.29,;-2.29,-2.72,;-2.29,-4.26,;-3.62,-5.03,;-4.96,-4.26,;-3.62,-6.57,;-4.96,-7.34,;-2.29,-7.34,;-.96,-6.57,;.51,-7.04,;1.41,-5.8,;.51,-4.55,;-.96,-5.03,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM609010
(US11702409, Example 79a)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc(N)nc1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-2.92,-2.79,;-1.46,-2.31,;-.21,-3.21,;1.03,-2.31,;.56,-.84,;-.98,-.84,;-1.89,.4,;-1.65,1.92,;-3.17,2.16,;-3.41,.64,;-2.93,3.68,;-4.45,3.93,;-4.69,2.4,;-5.35,5.17,;-6.89,5.17,;-4.65,6.54,;-5.49,7.83,;2.5,-2.79,;2.82,-4.29,;4.28,-4.77,;5.43,-3.74,;6.89,-4.21,;5.11,-2.23,;3.64,-1.75,;-.21,-4.75,;-1.55,-5.52,;-2.88,-4.75,;-1.55,-7.06,;-2.88,-7.83,;-.21,-7.83,;1.12,-7.06,;2.59,-7.54,;3.49,-6.29,;2.59,-5.05,;1.12,-5.52,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM50579986
(CHEMBL5076213 | US11702409, Example 2b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc(cc1)-n1cncn1)-c1c(Cl)c(C)cc2[nH]ncc12 |(32.12,-12.32,;33.58,-11.84,;34.83,-12.74,;36.07,-11.84,;35.59,-10.37,;34.05,-10.38,;33.15,-9.13,;33.39,-7.61,;31.87,-7.37,;31.63,-8.89,;32.26,-5.88,;30.77,-5.48,;30.37,-6.97,;30,-4.15,;30.76,-2.81,;28.46,-4.15,;27.68,-2.82,;37.54,-12.3,;37.86,-13.81,;39.33,-14.29,;40.47,-13.25,;40.14,-11.74,;38.67,-11.27,;41.94,-13.71,;42.42,-15.17,;43.96,-15.16,;44.43,-13.69,;43.18,-12.79,;34.85,-14.29,;33.52,-15.06,;32.18,-14.29,;33.52,-16.6,;32.18,-17.37,;34.85,-17.37,;36.18,-16.59,;37.65,-17.07,;38.56,-15.82,;37.65,-14.57,;36.18,-15.05,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608935
(US11702409, Example 40a | US11702409, Example 40b)Show SMILES CNc1ncc2cc(ccc2n1)-c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1-c1c(Cl)c(C)cc2[nH]ncc12 |(9.1,-1.99,;8.02,-3.08,;6.53,-2.68,;6.21,-1.18,;4.74,-.7,;3.6,-1.73,;2.13,-1.26,;.99,-2.29,;1.31,-3.79,;2.77,-4.27,;3.92,-3.24,;5.38,-3.71,;-.48,-1.81,;-.95,-.35,;-2.49,-.35,;-3.26,.99,;-4.75,1.39,;-4.35,2.87,;-2.86,2.48,;-5.84,3.27,;-5.44,4.76,;-3.95,4.36,;-6.53,5.85,;-6.13,7.34,;-8.02,5.45,;-9.1,6.54,;-2.97,-1.81,;-4.43,-2.29,;-1.72,-2.72,;-1.72,-4.26,;-3.05,-5.03,;-4.39,-4.26,;-3.05,-6.57,;-4.39,-7.34,;-1.72,-7.34,;-.39,-6.57,;1.08,-7.04,;1.98,-5.8,;1.08,-4.55,;-.39,-5.03,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608996
(US11702409, Example 71a | US11702409, Example 71b)Show SMILES Cc1c(C)n(nc1-c1ccc2nnccc2c1)C1CC2(C1)CN(C2)C(=O)OC(C)(C)C | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608896
(US11702409, Example 30a | US11702409, Example 30b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc2n(C)cnc2c1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-2.99,-2.29,;-1.52,-1.81,;-.28,-2.72,;.97,-1.81,;.49,-.35,;-1.05,-.35,;-1.82,.99,;-3.31,1.39,;-2.91,2.87,;-1.42,2.48,;-4.4,3.27,;-4,4.76,;-2.51,4.36,;-5.09,5.85,;-4.69,7.34,;-6.57,5.45,;-7.66,6.54,;2.43,-2.29,;2.75,-3.79,;4.22,-4.27,;5.36,-3.24,;6.89,-3.4,;7.66,-4.73,;7.52,-1.99,;6.37,-.96,;5.04,-1.73,;3.58,-1.26,;-.28,-4.26,;-1.61,-5.03,;-2.95,-4.26,;-1.61,-6.57,;-2.95,-7.34,;-.28,-7.34,;1.05,-6.57,;2.52,-7.04,;3.42,-5.8,;2.52,-4.55,;1.05,-5.03,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM609013
(US11702409, Example 81a | US11702409, Example 81b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc2[nH]ncc2c1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-3.96,.24,;-2.49,.71,;-1.24,-.19,;0,.71,;-.47,2.18,;-2.01,2.18,;-2.78,3.51,;-4.27,3.91,;-3.87,5.4,;-2.39,5,;-5.36,5.8,;-4.96,7.28,;-3.48,6.89,;-6.05,8.37,;-5.65,9.86,;-7.54,7.97,;-8.63,9.06,;1.47,.24,;1.79,-1.27,;3.25,-1.74,;4.39,-.71,;5.93,-.88,;6.55,.53,;5.41,1.56,;4.07,.79,;2.61,1.27,;-1.24,-1.73,;-2.58,-2.5,;-3.91,-1.73,;-2.58,-4.04,;-3.91,-4.81,;-1.24,-4.81,;.09,-4.04,;1.55,-4.52,;2.46,-3.27,;1.55,-2.03,;.09,-2.5,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
More data for this
Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608928
(US11702409, Example 37a | US11702409, Example 37b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1cnc2n(C)ncc2c1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-2.99,-2.29,;-1.52,-1.81,;-.28,-2.72,;.97,-1.81,;.49,-.35,;-1.05,-.35,;-1.82,.99,;-3.31,1.39,;-2.91,2.87,;-1.42,2.48,;-4.4,3.27,;-4,4.76,;-2.51,4.36,;-5.09,5.85,;-4.69,7.34,;-6.57,5.45,;-7.66,6.54,;2.43,-2.29,;2.75,-3.79,;4.22,-4.27,;5.36,-3.24,;6.89,-3.4,;7.66,-4.73,;7.52,-1.99,;6.37,-.96,;5.04,-1.73,;3.58,-1.26,;-.28,-4.26,;-1.61,-5.03,;-2.95,-4.26,;-1.61,-6.57,;-2.95,-7.34,;-.28,-7.34,;1.05,-6.57,;2.52,-7.04,;3.42,-5.8,;2.52,-4.55,;1.05,-5.03,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
More data for this
Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608870
(US11702409, Example 20a | US11702409, Example 20b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1cnc(N)c(F)c1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-3.12,-2.83,;-1.65,-2.36,;-.41,-3.26,;.84,-2.36,;.36,-.89,;-1.18,-.89,;-1.95,.44,;-3.43,.84,;-3.03,2.33,;-1.55,1.93,;-4.52,2.73,;-4.12,4.22,;-2.64,3.82,;-5.21,5.3,;-6.7,4.91,;-4.81,6.79,;-5.9,7.88,;2.31,-2.83,;3.45,-1.8,;4.91,-2.28,;5.23,-3.78,;6.7,-4.26,;4.09,-4.81,;4.41,-6.32,;2.63,-4.34,;-.41,-4.8,;-1.74,-5.57,;-3.07,-4.8,;-1.74,-7.11,;-3.07,-7.88,;-.41,-7.88,;.93,-7.11,;2.39,-7.59,;3.3,-6.34,;2.39,-5.09,;.93,-5.57,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608836
(US11702409, Example 7a | US11702409, Example 7b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc(nc1)-n1nccc1N)-c1c(Cl)c(C)cc2[nH]ncc12 |(-3.81,-2.29,;-2.35,-1.81,;-1.1,-2.72,;.15,-1.81,;-.33,-.35,;-1.87,-.35,;-2.64,.99,;-4.13,1.39,;-3.73,2.87,;-2.24,2.48,;-5.22,3.27,;-4.82,4.76,;-3.33,4.36,;-5.91,5.85,;-5.51,7.34,;-7.39,5.45,;-8.48,6.54,;1.61,-2.29,;1.93,-3.79,;3.4,-4.27,;4.54,-3.24,;4.22,-1.73,;2.76,-1.26,;6,-3.71,;7.15,-2.68,;8.48,-3.45,;8.16,-4.96,;6.63,-5.12,;5.86,-6.45,;-1.1,-4.26,;-2.43,-5.03,;-3.77,-4.26,;-2.43,-6.57,;-3.77,-7.34,;-1.1,-7.34,;.23,-6.57,;1.7,-7.04,;2.6,-5.8,;1.7,-4.55,;.23,-5.03,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
GTPase KRas [G12C]
(Homo sapiens (Human)) | BDBM608972
(US11702409, Example 59a | US11702409, Example 59b)Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1cc2ccncc2[nH]1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-2.85,-2.14,;-1.39,-1.66,;-.14,-2.57,;1.1,-1.66,;.63,-.2,;-.91,-.2,;-1.82,1.05,;-1.58,2.57,;-3.1,2.81,;-3.34,1.29,;-2.86,4.33,;-4.38,4.57,;-4.62,3.05,;-5.28,5.82,;-4.59,7.19,;-6.82,5.82,;-7.59,7.15,;2.57,-2.14,;3.04,-3.6,;4.58,-3.6,;5.61,-4.75,;7.12,-4.43,;7.59,-2.96,;6.56,-1.82,;5.06,-2.14,;3.81,-1.23,;-.14,-4.11,;-1.48,-4.88,;-2.81,-4.11,;-1.48,-6.42,;-2.81,-7.19,;-.14,-7.19,;1.19,-6.42,;2.65,-6.89,;3.56,-5.65,;2.65,-4.4,;1.19,-4.88,)| | PDB
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BindingDB Entry DOI: 10.7270/Q20V8HXK |
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Ligand-Target Pair | |
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