FAIRMol

Z1889837352

ID 302

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (14)
2D structure

SMILES: c1cc(CN2CCC[NH2+]CCNCCC[NH2+]CC2)ccc1CN1CCCNCCNCCCNCC1

Formula: C28H56N8+2 | MW: 504.81200000000047

LogP: -1.636599999999995 | TPSA: 87.82

HBA/HBD: 6/6 | RotB: 4

InChIKey: YIQPUIGJQJDJOS-UHFFFAOYSA-P

Recognized patterns

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

Bio motif

H-bond acceptor N ×2 H-bond donor ×6 Gatekeeper aromatic Ionizable base ×4 β-Turn mimetic ×2 P-gp efflux flag ×2

Functional group

Secondary amine ×4 Tertiary amine ×2

Ring system

Benzene
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.763306-
DOCK_BASE_INTER_RANK-0.746661-
DOCK_BASE_INTER_RANK-0.783677-
DOCK_BASE_INTER_RANK-0.853476-
DOCK_BASE_INTER_RANK-0.702076-
DOCK_BASE_INTER_RANK-0.537129-
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_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK5.533676-
DOCK_FINAL_RANK4.718393-
DOCK_FINAL_RANK4.356050-
DOCK_FINAL_RANK6.239251-
DOCK_FINAL_RANK4.792925-
DOCK_FINAL_RANK3.794645-
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:ALA2121-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:ILE2471-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER861-
DOCK_IFP::B:SER871-
DOCK_IFP::B:VAL881-
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_OVERLAP0.611328-
DOCK_MAX_CLASH_OVERLAP0.610496-
DOCK_MAX_CLASH_OVERLAP0.611130-
DOCK_MAX_CLASH_OVERLAP0.611396-
DOCK_MAX_CLASH_OVERLAP0.611732-
DOCK_MAX_CLASH_OVERLAP0.611020-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.832964-
DOCK_PRE_RANK2.998588-
DOCK_PRE_RANK2.717497-
DOCK_PRE_RANK2.719397-
DOCK_PRE_RANK2.201172-
DOCK_PRE_RANK2.309714-
DOCK_PRIMARY_POSE_ID2862-
DOCK_PRIMARY_POSE_ID6109-
DOCK_PRIMARY_POSE_ID12007-
DOCK_PRIMARY_POSE_ID14557-
DOCK_PRIMARY_POSE_ID34256-
DOCK_PRIMARY_POSE_ID49212-
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_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;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:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:SER86;A:THR54;A:THR83;A:VAL156;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:TYR98;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY214;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSB:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY214;B:GLY246;B:GLY85;B:ILE247;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:SER86;B:SER87;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:LYS407;A:PHE396;A:PRO462;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDc1cc(CN2CCC[NH2+]CCNCCC[NH2+]CC2)ccc1CN1CCCNCCNCCCNCC1-
DOCK_SCAFFOLDc1cc(CN2CCCNCC[NH2+]CCCNCC2)ccc1CN1CCCNCC[NH2+]CCCNCC1-
DOCK_SCAFFOLDc1cc(CN2CCCNCCNCCC[NH2+]CC2)ccc1CN1CCCNCCNCCC[NH2+]CC1-
DOCK_SCAFFOLDc1cc(CN2CCC[NH2+]CCNCCC[NH2+]CC2)ccc1CN1CCCNCCNCCCNCC1-
DOCK_SCAFFOLDc1cc(CN2CCCNCC[NH2+]CCC[NH2+]CC2)ccc1CN1CCCNCCNCCCNCC1-
DOCK_SCAFFOLDc1cc(CN2CCCNCCNCCC[NH2+]CC2)ccc1CN1CCCNCCNCCC[NH2+]CC1-
DOCK_SCORE-24.859500-
DOCK_SCORE-23.645800-
DOCK_SCORE-27.735000-
DOCK_SCORE-27.922900-
DOCK_SCORE-24.873400-
DOCK_SCORE-17.926600-
DOCK_SCORE_INTER-27.479000-
DOCK_SCORE_INTER-26.879800-
DOCK_SCORE_INTER-28.212400-
DOCK_SCORE_INTER-30.725100-
DOCK_SCORE_INTER-25.274700-
DOCK_SCORE_INTER-19.336600-
DOCK_SCORE_INTER_KCAL-6.563249-
DOCK_SCORE_INTER_KCAL-6.420133-
DOCK_SCORE_INTER_KCAL-6.738419-
DOCK_SCORE_INTER_KCAL-7.338567-
DOCK_SCORE_INTER_KCAL-6.036761-
DOCK_SCORE_INTER_KCAL-4.618470-
DOCK_SCORE_INTER_NORM-0.763306-
DOCK_SCORE_INTER_NORM-0.746661-
DOCK_SCORE_INTER_NORM-0.783677-
DOCK_SCORE_INTER_NORM-0.853476-
DOCK_SCORE_INTER_NORM-0.702076-
DOCK_SCORE_INTER_NORM-0.537129-
DOCK_SCORE_INTRA2.619520-
DOCK_SCORE_INTRA3.234030-
DOCK_SCORE_INTRA0.477361-
DOCK_SCORE_INTRA2.802280-
DOCK_SCORE_INTRA0.401318-
DOCK_SCORE_INTRA1.410010-
DOCK_SCORE_INTRA_KCAL0.625662-
DOCK_SCORE_INTRA_KCAL0.772435-
DOCK_SCORE_INTRA_KCAL0.114016-
DOCK_SCORE_INTRA_KCAL0.669313-
DOCK_SCORE_INTRA_KCAL0.095853-
DOCK_SCORE_INTRA_KCAL0.336775-
DOCK_SCORE_INTRA_NORM0.072764-
DOCK_SCORE_INTRA_NORM0.089834-
DOCK_SCORE_INTRA_NORM0.013260-
DOCK_SCORE_INTRA_NORM0.077841-
DOCK_SCORE_INTRA_NORM0.011148-
DOCK_SCORE_INTRA_NORM0.039167-
DOCK_SCORE_KCAL-5.937592-
DOCK_SCORE_KCAL-5.647705-
DOCK_SCORE_KCAL-6.624394-
DOCK_SCORE_KCAL-6.669273-
DOCK_SCORE_KCAL-5.940912-
DOCK_SCORE_KCAL-4.281697-
DOCK_SCORE_NORM-0.690542-
DOCK_SCORE_NORM-0.656827-
DOCK_SCORE_NORM-0.770417-
DOCK_SCORE_NORM-0.775635-
DOCK_SCORE_NORM-0.690928-
DOCK_SCORE_NORM-0.497962-
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_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC28H56N8+2-
DOCK_SOURCE_FORMULAC28H56N8+2-
DOCK_SOURCE_FORMULAC28H56N8+2-
DOCK_SOURCE_FORMULAC28H56N8+2-
DOCK_SOURCE_FORMULAC28H56N8+2-
DOCK_SOURCE_FORMULAC28H56N8+2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP-1.636600-
DOCK_SOURCE_LOGP-1.636600-
DOCK_SOURCE_LOGP-1.636600-
DOCK_SOURCE_LOGP-1.636600-
DOCK_SOURCE_LOGP-1.636600-
DOCK_SOURCE_LOGP-1.636600-
DOCK_SOURCE_MW504.812000-
DOCK_SOURCE_MW504.812000-
DOCK_SOURCE_MW504.812000-
DOCK_SOURCE_MW504.812000-
DOCK_SOURCE_MW504.812000-
DOCK_SOURCE_MW504.812000-
DOCK_SOURCE_NAMEZ1889837352-
DOCK_SOURCE_NAMEZ1889837352-
DOCK_SOURCE_NAMEZ1889837352-
DOCK_SOURCE_NAMEZ1889837352-
DOCK_SOURCE_NAMEZ1889837352-
DOCK_SOURCE_NAMEZ1889837352-
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_TPSA87.820000-
DOCK_SOURCE_TPSA87.820000-
DOCK_SOURCE_TPSA87.820000-
DOCK_SOURCE_TPSA87.820000-
DOCK_SOURCE_TPSA87.820000-
DOCK_SOURCE_TPSA87.820000-
DOCK_STRAIN_DELTA73.678529-
DOCK_STRAIN_DELTA40.663413-
DOCK_STRAIN_DELTA39.309223-
DOCK_STRAIN_DELTA70.664232-
DOCK_STRAIN_DELTA55.195896-
DOCK_STRAIN_DELTA36.748852-
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_TARGETT08-
DOCK_TARGETT15-
DOCK_TARGETT20-
EXACT_MASS504.46169663218006Da
FORMULAC28H56N8+2-
HBA6-
HBD6-
LOGP-1.636599999999995-
MOL_WEIGHT504.81200000000047g/mol
QED_SCORE0.29515950377756484-
ROTATABLE_BONDS4-
TPSA87.82A^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
T20 T20 dockmulti_91311c650f2e_T20 1
native pose available
 3.7946447387886195 -17.9266 5 0.62 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 4
native pose available
 4.3560499969789905 -27.735 15 0.79 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 3
native pose available
 4.718392721164976 -23.6458 15 0.75 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 1
native pose available
 4.792925367259253 -24.8734 9 0.69 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 2
native pose available
 5.5336761737609566 -24.8595 15 0.71 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 3
native pose available
 6.239251212045458 -27.9229 14 0.74 - Best 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
2247 3.7946447387886195 -0.537129 -17.9266 4 11 5 0.62 0.00 0.00 0.00 - no geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 36.7 Open pose
T07 — T07 4 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
1569 4.3560499969789905 -0.783677 -27.735 0 17 15 0.79 0.00 0.00 0.00 - no geometry warning; 3 clashes; 8 protein contact clashes; high strain Δ 39.3 Open pose
1567 5.3642442253055655 -0.848022 -28.6428 3 16 14 0.74 0.33 0.40 0.40 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 46.9 Open pose
1568 6.293675845619628 -0.897491 -30.3221 7 17 16 0.84 0.17 0.40 0.40 - yes excluded; geometry warning; 3 clashes; 2 protein clashes; high strain Δ 49.3 Open pose
1570 7.123379913345838 -0.814469 -27.6303 3 17 16 0.84 0.33 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 61.7 Open pose
T03 — T03 3 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
2791 4.718392721164976 -0.746661 -23.6458 1 15 15 0.75 0.00 0.00 0.00 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 40.7 Open pose
2790 6.024767363233897 -0.725953 -22.5538 4 17 16 0.80 0.14 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 44.4 Open pose
2789 7.805520615979624 -0.750888 -22.9192 4 18 17 0.85 0.14 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 72.4 Open 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
3414 4.792925367259253 -0.702076 -24.8734 6 16 9 0.69 - - - - no geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 55.2 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
2862 5.5336761737609566 -0.763306 -24.8595 2 18 15 0.71 0.20 0.20 0.20 - no geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 73.7 Open pose
2863 10.436316152341254 -0.748481 -24.1855 3 20 19 0.90 0.20 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 78.3 Open pose
T08 — T08 3 poses · report dockmulti_91311c650f2e_T08
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
1704 6.239251212045458 -0.853476 -27.9229 4 16 14 0.74 0.33 0.40 0.40 - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 70.7 Open pose
1705 5.3234168554522086 -0.860086 -28.9056 6 17 16 0.84 0.17 0.40 0.40 - yes excluded; geometry warning; 3 clashes; 1 protein clash; high strain Δ 50.6 Open pose
1706 7.38344745843832 -0.820296 -28.5862 4 17 16 0.84 0.33 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 59.5 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

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3D Conformer

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

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