FAIRMol

MK178

ID 138

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (12)
2D structure

SMILES: NC(=S)c1ccc(OCCN2CCN(c3ncnc4[nH]cnc34)CC2)cc1

Formula: C18H21N7OS | MW: 383.48100000000005

LogP: 1.1880999999999993 | TPSA: 96.19

HBA/HBD: 7/2 | RotB: 6

InChIKey: FHIIJYSOVADWQL-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic purine ATP mimic pyrimidine H-bond acceptor N ×6 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic Ionizable base β-Turn mimetic ×2 P-gp efflux flag ×2

Functional group

Primary amine Tertiary amine ×2 Aryl ether Ether Thioamide

Ring system

Benzene Purine Imidazole Pyrimidine Adenine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.009250-
DOCK_BASE_INTER_RANK-0.937733-
DOCK_BASE_INTER_RANK-1.126390-
DOCK_BASE_INTER_RANK-0.949988-
DOCK_BASE_INTER_RANK-0.745014-
DOCK_BASE_INTER_RANK-0.761878-
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_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.198712-
DOCK_FINAL_RANK3.834501-
DOCK_FINAL_RANK7.178405-
DOCK_FINAL_RANK4.226444-
DOCK_FINAL_RANK4.463775-
DOCK_FINAL_RANK4.764201-
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:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1271-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1081-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::D:HIS2671-
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_OVERLAP0.702724-
DOCK_MAX_CLASH_OVERLAP0.736844-
DOCK_MAX_CLASH_OVERLAP0.702717-
DOCK_MAX_CLASH_OVERLAP0.736827-
DOCK_MAX_CLASH_OVERLAP0.736776-
DOCK_MAX_CLASH_OVERLAP0.702759-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.811529-
DOCK_PRE_RANK3.601688-
DOCK_PRE_RANK6.344825-
DOCK_PRE_RANK3.382697-
DOCK_PRE_RANK3.919541-
DOCK_PRE_RANK3.604084-
DOCK_PRIMARY_POSE_ID2084-
DOCK_PRIMARY_POSE_ID5491-
DOCK_PRIMARY_POSE_ID11190-
DOCK_PRIMARY_POSE_ID16261-
DOCK_PRIMARY_POSE_ID43408-
DOCK_PRIMARY_POSE_ID48546-
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_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:GLY157;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASN127;A:CYS168;A:LEU208;A:LEU209;A:LYS178;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:GLY157;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:PRO93;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:GLY112;A:GLY13;A:ILE339;A:LEU17;A:LYS108;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDc1ccc(OCCN2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(OCCN2CCN(c3ncnc4nc[nH]c34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(OCCN2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(OCCN2CCN(c3ncnc4nc[nH]c34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(OCCN2CCN(c3ncnc4nc[nH]c34)CC2)cc1-
DOCK_SCAFFOLDc1ccc(OCCN2CCN(c3ncnc4[nH]cnc34)CC2)cc1-
DOCK_SCORE-27.962300-
DOCK_SCORE-26.815400-
DOCK_SCORE-29.056300-
DOCK_SCORE-21.439000-
DOCK_SCORE-17.130400-
DOCK_SCORE-19.574000-
DOCK_SCORE_INTER-27.249800-
DOCK_SCORE_INTER-25.318800-
DOCK_SCORE_INTER-30.412600-
DOCK_SCORE_INTER-25.649700-
DOCK_SCORE_INTER-20.115400-
DOCK_SCORE_INTER-20.570700-
DOCK_SCORE_INTER_KCAL-6.508506-
DOCK_SCORE_INTER_KCAL-6.047294-
DOCK_SCORE_INTER_KCAL-7.263928-
DOCK_SCORE_INTER_KCAL-6.126328-
DOCK_SCORE_INTER_KCAL-4.804483-
DOCK_SCORE_INTER_KCAL-4.913229-
DOCK_SCORE_INTER_NORM-1.009250-
DOCK_SCORE_INTER_NORM-0.937733-
DOCK_SCORE_INTER_NORM-1.126390-
DOCK_SCORE_INTER_NORM-0.949988-
DOCK_SCORE_INTER_NORM-0.745014-
DOCK_SCORE_INTER_NORM-0.761878-
DOCK_SCORE_INTRA-0.712582-
DOCK_SCORE_INTRA-1.496580-
DOCK_SCORE_INTRA1.356270-
DOCK_SCORE_INTRA4.210700-
DOCK_SCORE_INTRA2.984940-
DOCK_SCORE_INTRA0.996661-
DOCK_SCORE_INTRA_KCAL-0.170197-
DOCK_SCORE_INTRA_KCAL-0.357452-
DOCK_SCORE_INTRA_KCAL0.323940-
DOCK_SCORE_INTRA_KCAL1.005709-
DOCK_SCORE_INTRA_KCAL0.712941-
DOCK_SCORE_INTRA_KCAL0.238048-
DOCK_SCORE_INTRA_NORM-0.026392-
DOCK_SCORE_INTRA_NORM-0.055429-
DOCK_SCORE_INTRA_NORM0.050232-
DOCK_SCORE_INTRA_NORM0.155952-
DOCK_SCORE_INTRA_NORM0.110553-
DOCK_SCORE_INTRA_NORM0.036913-
DOCK_SCORE_KCAL-6.678684-
DOCK_SCORE_KCAL-6.404751-
DOCK_SCORE_KCAL-6.939981-
DOCK_SCORE_KCAL-5.120619-
DOCK_SCORE_KCAL-4.091528-
DOCK_SCORE_KCAL-4.675172-
DOCK_SCORE_NORM-1.035640-
DOCK_SCORE_NORM-0.993162-
DOCK_SCORE_NORM-1.076160-
DOCK_SCORE_NORM-0.794036-
DOCK_SCORE_NORM-0.634461-
DOCK_SCORE_NORM-0.724965-
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_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC18H21N7OS-
DOCK_SOURCE_FORMULAC18H21N7OS-
DOCK_SOURCE_FORMULAC18H21N7OS-
DOCK_SOURCE_FORMULAC18H21N7OS-
DOCK_SOURCE_FORMULAC18H21N7OS-
DOCK_SOURCE_FORMULAC18H21N7OS-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP1.188100-
DOCK_SOURCE_LOGP1.188100-
DOCK_SOURCE_LOGP1.188100-
DOCK_SOURCE_LOGP1.188100-
DOCK_SOURCE_LOGP1.188100-
DOCK_SOURCE_LOGP1.188100-
DOCK_SOURCE_MW383.481000-
DOCK_SOURCE_MW383.481000-
DOCK_SOURCE_MW383.481000-
DOCK_SOURCE_MW383.481000-
DOCK_SOURCE_MW383.481000-
DOCK_SOURCE_MW383.481000-
DOCK_SOURCE_NAMEMK178-
DOCK_SOURCE_NAMEMK178-
DOCK_SOURCE_NAMEMK178-
DOCK_SOURCE_NAMEMK178-
DOCK_SOURCE_NAMEMK178-
DOCK_SOURCE_NAMEMK178-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA96.190000-
DOCK_SOURCE_TPSA96.190000-
DOCK_SOURCE_TPSA96.190000-
DOCK_SOURCE_TPSA96.190000-
DOCK_SOURCE_TPSA96.190000-
DOCK_SOURCE_TPSA96.190000-
DOCK_STRAIN_DELTA35.119719-
DOCK_STRAIN_DELTA15.880212-
DOCK_STRAIN_DELTA25.892987-
DOCK_STRAIN_DELTA26.062459-
DOCK_STRAIN_DELTA21.070557-
DOCK_STRAIN_DELTA31.335279-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS383.1528292920001Da
FORMULAC18H21N7OS-
HBA7-
HBD2-
LOGP1.1880999999999993-
MOL_WEIGHT383.48100000000005g/mol
QED_SCORE0.6129825492578006-
ROTATABLE_BONDS6-
TPSA96.19A^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
T03 T03 dockmulti_91311c650f2e_T03 4
native pose available
 3.8345008776306306 -26.8154 16 0.80 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 1
native pose available
 4.198712269445888 -27.9623 14 0.67 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 2
native pose available
 4.226444352922489 -21.439 16 0.76 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 3
native pose available
 4.463774663390536 -17.1304 8 0.62 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 1
native pose available
 4.764200594088818 -19.574 7 0.88 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 1
native pose available
 7.178404730818723 -29.0563 15 0.79 - Best 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
2173 3.8345008776306306 -0.937733 -26.8154 7 18 16 0.80 0.43 0.60 0.60 - no geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 15.9 Open pose
2172 5.292143248216333 -1.03355 -25.1287 8 15 13 0.65 0.57 0.80 0.80 - no geometry warning; 11 clashes; 9 protein contact clashes; high strain Δ 29.8 Open pose
2171 7.316161169363361 -0.998196 -27.7984 7 17 15 0.75 0.57 0.80 0.80 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 35.3 Open pose
2174 7.548052921400164 -1.00177 -28.0737 7 17 14 0.70 0.43 0.60 0.60 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 28.9 Open pose
T02 — T02 1 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
2084 4.198712269445888 -1.00925 -27.9623 4 17 14 0.67 0.60 0.60 0.60 - no geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 35.1 Open pose
T09 — T09 2 poses · report dockmulti_91311c650f2e_T09
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
1064 4.226444352922489 -0.949988 -21.439 9 18 16 0.76 0.57 0.67 0.67 - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 26.1 Open pose
1065 7.516959271657992 -1.0482 -25.1368 8 17 13 0.62 0.43 0.50 0.50 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 25.5 Open pose
T18 — T18 3 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
1321 4.463774663390536 -0.745014 -17.1304 6 12 8 0.62 - - - - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 21.1 Open pose
1322 5.9536044379003865 -0.739406 -18.7461 5 11 8 0.62 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 24.2 Open pose
1320 9.439912653943008 -0.883222 -24.6464 5 14 8 0.62 - - - - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 33.5 Open pose
T20 — T20 1 poses · report dockmulti_91311c650f2e_T20
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
1581 4.764200594088818 -0.761878 -19.574 5 14 7 0.88 0.00 0.00 0.00 - no geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 31.3 Open pose
T07 — T07 1 poses · report dockmulti_91311c650f2e_T07
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
752 7.178404730818723 -1.12639 -29.0563 5 19 15 0.79 0.33 0.60 0.60 - no geometry warning; 11 clashes; 17 protein contact clashes; high strain Δ 25.9 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

3D Conformer

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

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.