FAIRMol

NMT-TY0976

ID 158

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (23)
2D structure

SMILES: [H]/N=c1\[nH]c(SCc2ccccc2)nc(O)c1NS(=O)(=O)c1ccccc1

Formula: C17H16N4O3S2 | MW: 388.4740000000001

LogP: 2.68787 | TPSA: 118.93

HBA/HBD: 6/4 | RotB: 6

InChIKey: GDDBWQJEPGHDDI-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Sulfonamide Clear highlight

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic ×2

Functional group

Phenol Sulfonamide Sulfide

Ring system

Benzene ×2 Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.968744-
DOCK_BASE_INTER_RANK-1.011330-
DOCK_BASE_INTER_RANK-0.911320-
DOCK_BASE_INTER_RANK-0.831671-
DOCK_BASE_INTER_RANK-0.939150-
DOCK_BASE_INTER_RANK-0.737209-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.296283-
DOCK_FINAL_RANK6.189305-
DOCK_FINAL_RANK4.392767-
DOCK_FINAL_RANK6.870987-
DOCK_FINAL_RANK4.137804-
DOCK_FINAL_RANK4.921089-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY151-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE481-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU931-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.660364-
DOCK_MAX_CLASH_OVERLAP0.661015-
DOCK_MAX_CLASH_OVERLAP0.660411-
DOCK_MAX_CLASH_OVERLAP0.661001-
DOCK_MAX_CLASH_OVERLAP0.669173-
DOCK_MAX_CLASH_OVERLAP0.660980-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK3.577489-
DOCK_PRE_RANK4.620365-
DOCK_PRE_RANK3.082656-
DOCK_PRE_RANK5.254106-
DOCK_PRE_RANK3.047629-
DOCK_PRE_RANK3.528520-
DOCK_PRIMARY_POSE_ID2242-
DOCK_PRIMARY_POSE_ID5648-
DOCK_PRIMARY_POSE_ID7385-
DOCK_PRIMARY_POSE_ID21718-
DOCK_PRIMARY_POSE_ID33811-
DOCK_PRIMARY_POSE_ID43634-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLY39;A:HIS144;A:ILE126;A:ILE48;A:LEU194;A:LEU93;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ASN208;B:GLY214;B:GLY215;B:GLY246;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:GLU18;A:GLY13;A:GLY15;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDN=c1[nH]c(SCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(SCc2ccccc2)nc1)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-24.543200-
DOCK_SCORE-23.334200-
DOCK_SCORE-23.537000-
DOCK_SCORE-24.708300-
DOCK_SCORE-24.920900-
DOCK_SCORE-20.892200-
DOCK_SCORE_INTER-25.187300-
DOCK_SCORE_INTER-26.294500-
DOCK_SCORE_INTER-23.694300-
DOCK_SCORE_INTER-21.623400-
DOCK_SCORE_INTER-24.417900-
DOCK_SCORE_INTER-19.167400-
DOCK_SCORE_INTER_KCAL-6.015886-
DOCK_SCORE_INTER_KCAL-6.280336-
DOCK_SCORE_INTER_KCAL-5.659289-
DOCK_SCORE_INTER_KCAL-5.164663-
DOCK_SCORE_INTER_KCAL-5.832118-
DOCK_SCORE_INTER_KCAL-4.578057-
DOCK_SCORE_INTER_NORM-0.968744-
DOCK_SCORE_INTER_NORM-1.011330-
DOCK_SCORE_INTER_NORM-0.911320-
DOCK_SCORE_INTER_NORM-0.831671-
DOCK_SCORE_INTER_NORM-0.939150-
DOCK_SCORE_INTER_NORM-0.737209-
DOCK_SCORE_INTRA0.644104-
DOCK_SCORE_INTRA2.960250-
DOCK_SCORE_INTRA0.157352-
DOCK_SCORE_INTRA-3.084900-
DOCK_SCORE_INTRA-0.503026-
DOCK_SCORE_INTRA-1.724730-
DOCK_SCORE_INTRA_KCAL0.153842-
DOCK_SCORE_INTRA_KCAL0.707044-
DOCK_SCORE_INTRA_KCAL0.037583-
DOCK_SCORE_INTRA_KCAL-0.736816-
DOCK_SCORE_INTRA_KCAL-0.120146-
DOCK_SCORE_INTRA_KCAL-0.411945-
DOCK_SCORE_INTRA_NORM0.024773-
DOCK_SCORE_INTRA_NORM0.113856-
DOCK_SCORE_INTRA_NORM0.006052-
DOCK_SCORE_INTRA_NORM-0.118650-
DOCK_SCORE_INTRA_NORM-0.019347-
DOCK_SCORE_INTRA_NORM-0.066336-
DOCK_SCORE_KCAL-5.862045-
DOCK_SCORE_KCAL-5.573280-
DOCK_SCORE_KCAL-5.621718-
DOCK_SCORE_KCAL-5.901479-
DOCK_SCORE_KCAL-5.952257-
DOCK_SCORE_KCAL-4.990018-
DOCK_SCORE_NORM-0.943971-
DOCK_SCORE_NORM-0.897469-
DOCK_SCORE_NORM-0.905268-
DOCK_SCORE_NORM-0.950321-
DOCK_SCORE_NORM-0.958498-
DOCK_SCORE_NORM-0.803544-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC17H16N4O3S2-
DOCK_SOURCE_FORMULAC17H16N4O3S2-
DOCK_SOURCE_FORMULAC17H16N4O3S2-
DOCK_SOURCE_FORMULAC17H16N4O3S2-
DOCK_SOURCE_FORMULAC17H16N4O3S2-
DOCK_SOURCE_FORMULAC17H16N4O3S2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.687870-
DOCK_SOURCE_LOGP2.445200-
DOCK_SOURCE_LOGP2.687870-
DOCK_SOURCE_LOGP2.445200-
DOCK_SOURCE_LOGP2.857500-
DOCK_SOURCE_LOGP2.445200-
DOCK_SOURCE_MW388.474000-
DOCK_SOURCE_MW388.474000-
DOCK_SOURCE_MW388.474000-
DOCK_SOURCE_MW388.474000-
DOCK_SOURCE_MW388.474000-
DOCK_SOURCE_MW388.474000-
DOCK_SOURCE_NAMENMT-TY0976-
DOCK_SOURCE_NAMENMT-TY0976-
DOCK_SOURCE_NAMENMT-TY0976-
DOCK_SOURCE_NAMENMT-TY0976-
DOCK_SOURCE_NAMENMT-TY0976-
DOCK_SOURCE_NAMENMT-TY0976-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA118.930000-
DOCK_SOURCE_TPSA117.940000-
DOCK_SOURCE_TPSA118.930000-
DOCK_SOURCE_TPSA117.940000-
DOCK_SOURCE_TPSA118.200000-
DOCK_SOURCE_TPSA117.940000-
DOCK_STRAIN_DELTA23.979902-
DOCK_STRAIN_DELTA38.149009-
DOCK_STRAIN_DELTA33.835175-
DOCK_STRAIN_DELTA38.948019-
DOCK_STRAIN_DELTA30.169578-
DOCK_STRAIN_DELTA35.209482-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT04-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT18-
EXACT_MASS388.066382372Da
FORMULAC17H16N4O3S2-
HBA6-
HBD4-
LOGP2.68787-
MOL_WEIGHT388.4740000000001g/mol
QED_SCORE0.3823307516753487-
ROTATABLE_BONDS6-
TPSA118.93A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T15 T15 dockmulti_91311c650f2e_T15 1
native pose available
 4.137803645094924 -24.9209 10 0.77 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 2
native pose available
 4.296283153712543 -24.5432 17 0.81 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 6
native pose available
 4.392766722590424 -23.537 12 0.63 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 6
native pose available
 4.921088716085349 -20.8922 8 0.62 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 4
native pose available
 6.189305179927231 -23.3342 14 0.70 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 4
native pose available
 6.8709869873533185 -24.7083 8 0.44 - Best pose
T15 — T15 1 poses · report dockmulti_91311c650f2e_T15
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2969 4.137803645094924 -0.93915 -24.9209 6 16 10 0.77 - - - - no geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 30.2 Open pose
T02 — T02 2 poses · report dockmulti_91311c650f2e_T02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2242 4.296283153712543 -0.968744 -24.5432 1 18 17 0.81 0.20 0.20 0.20 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 24.0 Open pose
2243 6.280150903613029 -0.890273 -22.9369 3 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 32.0 Open pose
T04 — T04 6 poses · report dockmulti_91311c650f2e_T04
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
798 4.392766722590424 -0.91132 -23.537 2 12 12 0.63 0.17 0.20 0.20 - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 33.8 Open pose
796 4.99701273232448 -0.973938 -25.1331 1 14 13 0.68 0.00 0.00 0.00 - no geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 33.4 Open pose
799 6.085486100632919 -0.929838 -22.6506 3 12 11 0.58 0.00 0.00 0.00 - no geometry warning; 10 clashes; 12 protein contact clashes; high strain Δ 30.2 Open pose
797 6.127482688751314 -0.953386 -20.2311 1 13 12 0.63 0.00 0.00 0.00 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 41.6 Open pose
795 5.668979836923617 -0.988227 -26.017 1 13 13 0.68 0.17 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 28.4 Open pose
794 5.697140127009128 -0.97135 -24.7544 1 13 13 0.68 0.17 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 31.4 Open pose
T18 — T18 6 poses · report dockmulti_91311c650f2e_T18
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1547 4.921088716085349 -0.737209 -20.8922 5 14 8 0.62 - - - - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 35.2 Open pose
1549 5.59837508517362 -0.772639 -18.2719 4 14 11 0.85 - - - - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 36.8 Open pose
1548 6.277837426162495 -0.737054 -16.8973 5 13 8 0.62 - - - - no geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 33.2 Open pose
1551 6.547854085861548 -0.792669 -20.1687 4 13 8 0.62 - - - - no geometry warning; 10 clashes; 14 protein contact clashes; high strain Δ 27.0 Open pose
1550 6.1154515945929795 -0.696997 -18.037 4 11 9 0.69 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 37.7 Open pose
1546 7.558494573215623 -0.761754 -18.7838 8 14 9 0.69 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 29.8 Open pose
T03 — T03 4 poses · report dockmulti_91311c650f2e_T03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2330 6.189305179927231 -1.01133 -23.3342 2 16 14 0.70 0.29 0.20 0.20 - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 38.1 Open pose
2329 6.889240165523834 -1.06772 -28.147 3 18 16 0.80 0.29 0.20 0.20 - no geometry warning; 11 clashes; 13 protein contact clashes; high strain Δ 38.6 Open pose
2331 8.766428907609987 -1.05787 -25.1401 3 18 16 0.80 0.29 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 32.4 Open pose
2332 10.248451867163455 -1.07259 -25.1657 3 18 16 0.80 0.29 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 32.0 Open pose
T11 — T11 4 poses · report dockmulti_91311c650f2e_T11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1202 6.8709869873533185 -0.831671 -24.7083 2 16 8 0.44 0.00 0.00 0.00 - no geometry warning; 10 clashes; 13 protein contact clashes; high strain Δ 38.9 Open pose
1204 6.819337867252677 -0.958722 -24.8957 3 17 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 44.1 Open pose
1205 7.969771235561705 -0.875692 -23.7292 5 17 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 26.0 Open pose
1203 8.177415906660007 -0.910363 -22.6194 4 15 11 0.61 0.20 0.20 0.25 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 38.5 Open pose

Heterocycles & Functional Groups

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Drug Similarity

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Structural Profile Fingerprint

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ADMET Profile

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

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