FAIRMol

NMT-TY0621

ID 251

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
2D structure

SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2c(N)nc(SC3CCCCC3)nc2O)cc1

Formula: C18H23N5O4S2 | MW: 437.54700000000014

LogP: 2.9484000000000004 | TPSA: 147.29999999999998

HBA/HBD: 8/4 | RotB: 6

InChIKey: GPGZBNAYLVTOHB-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic Ionizable base Metal chelator

Functional group

Carbonyl Amide Primary amine Secondary amine Phenol Sulfonamide Sulfide

Ring system

Benzene Pyrimidine Cyclohexane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.862586-
DOCK_BASE_INTER_RANK-0.845357-
DOCK_BASE_INTER_RANK-0.721886-
DOCK_BASE_INTER_RANK-0.744188-
DOCK_BASE_INTER_RANK-0.751606-
DOCK_BASE_INTER_RANK-0.699217-
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_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK5.079345-
DOCK_FINAL_RANK4.166678-
DOCK_FINAL_RANK6.731354-
DOCK_FINAL_RANK5.636507-
DOCK_FINAL_RANK5.290010-
DOCK_FINAL_RANK3.403569-
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:ARG171-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
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:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO2341-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER761-
DOCK_IFP::B:TYR2101-
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_OVERLAP0.670284-
DOCK_MAX_CLASH_OVERLAP0.646522-
DOCK_MAX_CLASH_OVERLAP0.658496-
DOCK_MAX_CLASH_OVERLAP0.650697-
DOCK_MAX_CLASH_OVERLAP0.646588-
DOCK_MAX_CLASH_OVERLAP0.653106-
DOCK_POSE_COUNT5-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT5-
DOCK_PRE_RANK3.584884-
DOCK_PRE_RANK3.387224-
DOCK_PRE_RANK5.030898-
DOCK_PRE_RANK4.269960-
DOCK_PRE_RANK4.416927-
DOCK_PRE_RANK2.284302-
DOCK_PRIMARY_POSE_ID2154-
DOCK_PRIMARY_POSE_ID7277-
DOCK_PRIMARY_POSE_ID21629-
DOCK_PRIMARY_POSE_ID29282-
DOCK_PRIMARY_POSE_ID33724-
DOCK_PRIMARY_POSE_ID43529-
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_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO234;A:TYR191;A:TYR194;A:VAL230;A:VAL237;D:ARG287-
DOCK_RESIDUE_CONTACTSA:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:LEU226;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ASN20;A:ASP385;A:GLN341;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PRO340;A:PRO344;A:SER282;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:SER76;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=S(=O)(Nc1cnc(SC2CCCCC2)nc1)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SC2CCCCC2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SC2CCCCC2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SC2CCCCC2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SC2CCCCC2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SC2CCCCC2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-24.608900-
DOCK_SCORE-25.767300-
DOCK_SCORE-21.577500-
DOCK_SCORE-20.929100-
DOCK_SCORE-24.194700-
DOCK_SCORE-20.347200-
DOCK_SCORE_INTER-25.015000-
DOCK_SCORE_INTER-24.515300-
DOCK_SCORE_INTER-20.934700-
DOCK_SCORE_INTER-21.581500-
DOCK_SCORE_INTER-21.796600-
DOCK_SCORE_INTER-20.277300-
DOCK_SCORE_INTER_KCAL-5.974733-
DOCK_SCORE_INTER_KCAL-5.855381-
DOCK_SCORE_INTER_KCAL-5.000169-
DOCK_SCORE_INTER_KCAL-5.154655-
DOCK_SCORE_INTER_KCAL-5.206031-
DOCK_SCORE_INTER_KCAL-4.843152-
DOCK_SCORE_INTER_NORM-0.862586-
DOCK_SCORE_INTER_NORM-0.845357-
DOCK_SCORE_INTER_NORM-0.721886-
DOCK_SCORE_INTER_NORM-0.744188-
DOCK_SCORE_INTER_NORM-0.751606-
DOCK_SCORE_INTER_NORM-0.699217-
DOCK_SCORE_INTRA0.406095-
DOCK_SCORE_INTRA-1.251960-
DOCK_SCORE_INTRA-0.642790-
DOCK_SCORE_INTRA0.652374-
DOCK_SCORE_INTRA-2.398180-
DOCK_SCORE_INTRA-0.069888-
DOCK_SCORE_INTRA_KCAL0.096994-
DOCK_SCORE_INTRA_KCAL-0.299026-
DOCK_SCORE_INTRA_KCAL-0.153528-
DOCK_SCORE_INTRA_KCAL0.155817-
DOCK_SCORE_INTRA_KCAL-0.572796-
DOCK_SCORE_INTRA_KCAL-0.016692-
DOCK_SCORE_INTRA_NORM0.014003-
DOCK_SCORE_INTRA_NORM-0.043171-
DOCK_SCORE_INTRA_NORM-0.022165-
DOCK_SCORE_INTRA_NORM0.022496-
DOCK_SCORE_INTRA_NORM-0.082696-
DOCK_SCORE_INTRA_NORM-0.002410-
DOCK_SCORE_KCAL-5.877737-
DOCK_SCORE_KCAL-6.154417-
DOCK_SCORE_KCAL-5.153700-
DOCK_SCORE_KCAL-4.998832-
DOCK_SCORE_KCAL-5.778807-
DOCK_SCORE_KCAL-4.859847-
DOCK_SCORE_NORM-0.848583-
DOCK_SCORE_NORM-0.888528-
DOCK_SCORE_NORM-0.744051-
DOCK_SCORE_NORM-0.721693-
DOCK_SCORE_NORM-0.834302-
DOCK_SCORE_NORM-0.701627-
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_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC18H23N5O4S2-
DOCK_SOURCE_FORMULAC18H23N5O4S2-
DOCK_SOURCE_FORMULAC18H23N5O4S2-
DOCK_SOURCE_FORMULAC18H23N5O4S2-
DOCK_SOURCE_FORMULAC18H23N5O4S2-
DOCK_SOURCE_FORMULAC18H23N5O4S2-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP2.948400-
DOCK_SOURCE_LOGP2.536100-
DOCK_SOURCE_LOGP2.778770-
DOCK_SOURCE_LOGP2.536100-
DOCK_SOURCE_LOGP2.536100-
DOCK_SOURCE_LOGP2.536100-
DOCK_SOURCE_MW437.547000-
DOCK_SOURCE_MW437.547000-
DOCK_SOURCE_MW437.547000-
DOCK_SOURCE_MW437.547000-
DOCK_SOURCE_MW437.547000-
DOCK_SOURCE_MW437.547000-
DOCK_SOURCE_NAMENMT-TY0621-
DOCK_SOURCE_NAMENMT-TY0621-
DOCK_SOURCE_NAMENMT-TY0621-
DOCK_SOURCE_NAMENMT-TY0621-
DOCK_SOURCE_NAMENMT-TY0621-
DOCK_SOURCE_NAMENMT-TY0621-
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_TPSA147.300000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA148.030000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_STRAIN_DELTA36.907687-
DOCK_STRAIN_DELTA24.990893-
DOCK_STRAIN_DELTA40.340923-
DOCK_STRAIN_DELTA34.775779-
DOCK_STRAIN_DELTA26.551383-
DOCK_STRAIN_DELTA30.654435-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT04-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT18-
EXACT_MASS437.119146216Da
FORMULAC18H23N5O4S2-
HBA8-
HBD4-
LOGP2.9484000000000004-
MOL_WEIGHT437.54700000000014g/mol
QED_SCORE0.5043060990889493-
ROTATABLE_BONDS6-
TPSA147.29999999999998A^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
T18 T18 dockmulti_91311c650f2e_T18 5
native pose available
 3.4035685731313396 -20.3472 8 0.62 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 2
native pose available
 4.166677631370432 -25.7673 12 0.63 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 5
native pose available
 5.079344793313566 -24.6089 16 0.76 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 2
native pose available
 5.29001000847853 -24.1947 10 0.77 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 2
native pose available
 5.636507202051849 -20.9291 11 0.73 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 4
native pose available
 6.731353583884042 -21.5775 14 0.78 - Best pose
T18 — T18 5 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
1442 3.4035685731313396 -0.699217 -20.3472 5 11 8 0.62 - - - - no geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 30.7 Open pose
1443 6.650765963609981 -0.759293 -21.2289 7 14 10 0.77 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 29.8 Open pose
1445 8.404902860284816 -0.737493 -19.9434 6 12 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 34.0 Open pose
1444 8.986734609341338 -0.679317 -16.716 6 14 10 0.77 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 37.0 Open pose
1446 10.208036033329622 -0.653728 -21.1612 5 12 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 32.4 Open pose
T04 — T04 2 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
690 4.166677631370432 -0.845357 -25.7673 0 14 12 0.63 0.00 0.00 0.00 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 25.0 Open pose
689 5.106033026370598 -0.855947 -25.5191 1 14 12 0.63 0.17 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 25.3 Open pose
T02 — T02 5 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
2154 5.079344793313566 -0.862586 -24.6089 2 19 16 0.76 0.20 0.20 0.20 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 36.9 Open pose
2156 5.245054044339124 -0.839966 -24.9684 2 18 16 0.76 0.20 0.20 0.20 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 38.9 Open pose
2153 6.31214821199589 -0.897136 -28.8563 2 21 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 30.0 Open pose
2157 6.333224029723648 -0.926537 -24.8747 6 16 12 0.57 0.20 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 32.1 Open pose
2155 6.514953289611458 -0.850221 -23.7231 1 18 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 35.2 Open pose
T15 — T15 2 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
2882 5.29001000847853 -0.751606 -24.1947 1 16 10 0.77 - - - - no geometry warning; 11 clashes; 9 protein contact clashes; high strain Δ 26.6 Open pose
2881 8.29349690404342 -0.868419 -24.2502 5 17 10 0.77 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 35.6 Open pose
T14 — T14 2 poses · report dockmulti_91311c650f2e_T14
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
1261 5.636507202051849 -0.744188 -20.9291 9 14 11 0.73 0.50 0.60 0.60 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 34.8 Open pose
1260 9.75418497111321 -0.696264 -19.6386 11 16 11 0.73 0.17 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 41.8 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
1113 6.731353583884042 -0.721886 -21.5775 6 14 14 0.78 0.80 0.80 1.00 - no geometry warning; 11 clashes; 11 protein contact clashes; high strain Δ 40.3 Open pose
1114 8.21927817028735 -0.940207 -27.295 6 13 11 0.61 0.80 0.80 0.75 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 37.5 Open pose
1112 8.923719197533764 -0.681888 -18.7626 5 18 13 0.72 0.60 0.60 0.75 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 38.9 Open pose
1111 11.566036702414712 -0.780764 -20.2522 1 17 14 0.78 0.20 0.20 0.25 - yes excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 33.9 Open pose

Heterocycles & Functional Groups

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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

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

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This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

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