FAIRMol

Z57785698

ID 152

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(CCc3ccccc3)c2=[NH2+])cc1

Formula: C26H23N4O3S+ | MW: 471.5620000000002

LogP: 1.69292 | TPSA: 99.03

HBA/HBD: 4/1 | RotB: 5

InChIKey: OUQGVOXGDLXHCF-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor Gatekeeper aromatic ×2 Ionizable base

Functional group

Sulfone

Ring system

Benzene ×2 Pyridine ×2 Pyrimidine Pyrazolo[1,5-a]pyridine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.777359-
DOCK_BASE_INTER_RANK-0.777533-
DOCK_BASE_INTER_RANK-0.922215-
DOCK_BASE_INTER_RANK-0.983097-
DOCK_BASE_INTER_RANK-0.692691-
DOCK_BASE_INTER_RANK-1.039570-
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_COUNT19.000000-
DOCK_CLASH_COUNT22.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT23.000000-
DOCK_CLASH_COUNT22.000000-
DOCK_CLASH_COUNT23.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK1.262807-
DOCK_FINAL_RANK4.276779-
DOCK_FINAL_RANK1.761932-
DOCK_FINAL_RANK2.136551-
DOCK_FINAL_RANK2.097822-
DOCK_FINAL_RANK5.871597-
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:ALA101-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:LYS611-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_OVERLAP0.654535-
DOCK_MAX_CLASH_OVERLAP0.654622-
DOCK_MAX_CLASH_OVERLAP0.654553-
DOCK_MAX_CLASH_OVERLAP0.654656-
DOCK_MAX_CLASH_OVERLAP0.654601-
DOCK_MAX_CLASH_OVERLAP0.654542-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.223089-
DOCK_PRE_RANK4.232721-
DOCK_PRE_RANK1.715823-
DOCK_PRE_RANK2.091340-
DOCK_PRE_RANK2.057800-
DOCK_PRE_RANK5.822661-
DOCK_PRIMARY_POSE_ID600-
DOCK_PRIMARY_POSE_ID1269-
DOCK_PRIMARY_POSE_ID4641-
DOCK_PRIMARY_POSE_ID5320-
DOCK_PRIMARY_POSE_ID10104-
DOCK_PRIMARY_POSE_ID12792-
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_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:GLY214;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSC:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:LYS61;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER14;C:SER162;C:SER178;C:THR335;C:THR51;C:VAL55-
DOCK_SCAFFOLD[NH2+]=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1-
DOCK_SCAFFOLD[NH2+]=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1-
DOCK_SCAFFOLD[NH2+]=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1-
DOCK_SCAFFOLD[NH2+]=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1-
DOCK_SCAFFOLD[NH2+]=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1-
DOCK_SCAFFOLD[NH2+]=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1-
DOCK_SCORE-28.362800-
DOCK_SCORE-24.535700-
DOCK_SCORE-28.205600-
DOCK_SCORE-29.605300-
DOCK_SCORE-22.808800-
DOCK_SCORE-28.917500-
DOCK_SCORE_INTER-26.430200-
DOCK_SCORE_INTER-26.436100-
DOCK_SCORE_INTER-31.355300-
DOCK_SCORE_INTER-33.425300-
DOCK_SCORE_INTER-23.551500-
DOCK_SCORE_INTER-35.345400-
DOCK_SCORE_INTER_KCAL-6.312748-
DOCK_SCORE_INTER_KCAL-6.314157-
DOCK_SCORE_INTER_KCAL-7.489088-
DOCK_SCORE_INTER_KCAL-7.983499-
DOCK_SCORE_INTER_KCAL-5.625182-
DOCK_SCORE_INTER_KCAL-8.442107-
DOCK_SCORE_INTER_NORM-0.777359-
DOCK_SCORE_INTER_NORM-0.777533-
DOCK_SCORE_INTER_NORM-0.922215-
DOCK_SCORE_INTER_NORM-0.983097-
DOCK_SCORE_INTER_NORM-0.692691-
DOCK_SCORE_INTER_NORM-1.039570-
DOCK_SCORE_INTRA-1.932550-
DOCK_SCORE_INTRA1.900410-
DOCK_SCORE_INTRA3.149740-
DOCK_SCORE_INTRA3.820020-
DOCK_SCORE_INTRA0.738269-
DOCK_SCORE_INTRA6.099510-
DOCK_SCORE_INTRA_KCAL-0.461582-
DOCK_SCORE_INTRA_KCAL0.453905-
DOCK_SCORE_INTRA_KCAL0.752303-
DOCK_SCORE_INTRA_KCAL0.912396-
DOCK_SCORE_INTRA_KCAL0.176333-
DOCK_SCORE_INTRA_KCAL1.456844-
DOCK_SCORE_INTRA_NORM-0.056840-
DOCK_SCORE_INTRA_NORM0.055894-
DOCK_SCORE_INTRA_NORM0.092639-
DOCK_SCORE_INTRA_NORM0.112354-
DOCK_SCORE_INTRA_NORM0.021714-
DOCK_SCORE_INTRA_NORM0.179397-
DOCK_SCORE_KCAL-6.774341-
DOCK_SCORE_KCAL-5.860254-
DOCK_SCORE_KCAL-6.736795-
DOCK_SCORE_KCAL-7.071107-
DOCK_SCORE_KCAL-5.447791-
DOCK_SCORE_KCAL-6.906829-
DOCK_SCORE_NORM-0.834199-
DOCK_SCORE_NORM-0.721638-
DOCK_SCORE_NORM-0.829575-
DOCK_SCORE_NORM-0.870743-
DOCK_SCORE_NORM-0.670848-
DOCK_SCORE_NORM-0.850514-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.004403-
DOCK_SCORE_RESTR0.328367-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000130-
DOCK_SCORE_RESTR_NORM0.009658-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H23N4O3S+-
DOCK_SOURCE_FORMULAC26H23N4O3S+-
DOCK_SOURCE_FORMULAC26H23N4O3S+-
DOCK_SOURCE_FORMULAC26H23N4O3S+-
DOCK_SOURCE_FORMULAC26H23N4O3S+-
DOCK_SOURCE_FORMULAC26H23N4O3S+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP1.692920-
DOCK_SOURCE_LOGP1.692920-
DOCK_SOURCE_LOGP1.692920-
DOCK_SOURCE_LOGP1.692920-
DOCK_SOURCE_LOGP1.692920-
DOCK_SOURCE_LOGP1.692920-
DOCK_SOURCE_MW471.562000-
DOCK_SOURCE_MW471.562000-
DOCK_SOURCE_MW471.562000-
DOCK_SOURCE_MW471.562000-
DOCK_SOURCE_MW471.562000-
DOCK_SOURCE_MW471.562000-
DOCK_SOURCE_NAMEZ57785698-
DOCK_SOURCE_NAMEZ57785698-
DOCK_SOURCE_NAMEZ57785698-
DOCK_SOURCE_NAMEZ57785698-
DOCK_SOURCE_NAMEZ57785698-
DOCK_SOURCE_NAMEZ57785698-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA99.030000-
DOCK_SOURCE_TPSA99.030000-
DOCK_SOURCE_TPSA99.030000-
DOCK_SOURCE_TPSA99.030000-
DOCK_SOURCE_TPSA99.030000-
DOCK_SOURCE_TPSA99.030000-
DOCK_STRAIN_DELTA29.422230-
DOCK_STRAIN_DELTA31.763667-
DOCK_STRAIN_DELTA32.825666-
DOCK_STRAIN_DELTA32.364100-
DOCK_STRAIN_DELTA29.590679-
DOCK_STRAIN_DELTA34.248748-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT15-
DOCK_TARGETT19-
EXACT_MASS471.1485380160901Da
FORMULAC26H23N4O3S+-
HBA4-
HBD1-
LOGP1.69292-
MOL_WEIGHT471.5620000000002g/mol
QED_SCORE0.39452074049486174-
ROTATABLE_BONDS5-
TPSA99.03A^2

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
T01 T01 selection_import_t01 1
native pose available
 1.2628068040064697 -28.3628 18 0.86 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.761932077319539 -28.2056 16 0.84 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.097821517910388 -22.8088 8 0.62 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.1365514273197497 -29.6053 13 0.68 - Best pose
T02 T02 selection_import_t02 1
native pose available
 4.276779419711668 -24.5357 12 0.57 - Best pose
T19 T19 selection_import_t19 1
native pose available
 5.87159651362237 -28.9175 7 0.26 - Best pose
T01 — T01 1 poses · report selection_import_t01
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
600 1.2628068040064697 -0.777359 -28.3628 0 18 18 0.86 0.00 0.00 0.00 - no geometry warning; 19 clashes; moderate strain Δ 29.4 Open pose
T07 — T07 1 poses · report selection_import_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
578 1.761932077319539 -0.922215 -28.2056 3 20 16 0.84 0.00 0.20 0.20 - no geometry warning; 19 clashes; 4 protein contact clashes; 3 cofactor-context clashes; high strain Δ 32.8 Open pose
T15 — T15 1 poses · report selection_import_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
618 2.097821517910388 -0.692691 -22.8088 1 15 8 0.62 - - - - no geometry warning; 22 clashes; 3 protein contact clashes; moderate strain Δ 29.6 Open pose
T08 — T08 1 poses · report selection_import_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
579 2.1365514273197497 -0.983097 -29.6053 2 17 13 0.68 0.00 0.00 0.40 - no geometry warning; 23 clashes; 4 protein contact clashes; 2 cofactor-context clashes; high strain Δ 32.4 Open pose
T02 — T02 1 poses · report selection_import_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
591 4.276779419711668 -0.777533 -24.5357 2 16 12 0.57 0.00 0.20 0.20 - no geometry warning; 22 clashes; 2 protein clashes; high strain Δ 31.8 Open pose
T19 — T19 1 poses · report selection_import_t19
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
591 5.87159651362237 -1.03957 -28.9175 7 21 7 0.26 0.17 0.40 0.50 - no geometry warning; 23 clashes; 3 protein clashes; 1 cofactor-context clash; high strain Δ 34.2 Open pose
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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.

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.
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