FAIRMol

Z1431036083

ID 324

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

SMILES: Nc1nc(NCc2ccc(Cl)cc2)c2ccccc2[nH+]1

Formula: C15H14ClN4+ | MW: 285.758

LogP: 2.8966000000000003 | TPSA: 65.08

HBA/HBD: 3/2 | RotB: 3

InChIKey: OGLCWGIUVQHPPS-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

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

Functional group

Primary amine Secondary amine Chlorine

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.797740-
DOCK_BASE_INTER_RANK-1.280660-
DOCK_BASE_INTER_RANK-1.286800-
DOCK_BASE_INTER_RANK-1.595740-
DOCK_BASE_INTER_RANK-1.436020-
DOCK_BASE_INTER_RANK-1.402750-
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_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK1.113181-
DOCK_FINAL_RANK0.553344-
DOCK_FINAL_RANK1.981767-
DOCK_FINAL_RANK0.289608-
DOCK_FINAL_RANK1.839298-
DOCK_FINAL_RANK1.948996-
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:ALA341-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1831-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
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:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1801-
DOCK_IFP::A:PHE1801-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER891-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1361-
DOCK_IFP::A:VAL1361-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_OVERLAP0.694679-
DOCK_MAX_CLASH_OVERLAP0.650612-
DOCK_MAX_CLASH_OVERLAP0.650622-
DOCK_MAX_CLASH_OVERLAP0.650634-
DOCK_MAX_CLASH_OVERLAP0.650621-
DOCK_MAX_CLASH_OVERLAP0.650672-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.827394-
DOCK_PRE_RANK1.082375-
DOCK_PRE_RANK0.520305-
DOCK_PRE_RANK0.275835-
DOCK_PRE_RANK1.918236-
DOCK_PRE_RANK1.953143-
DOCK_PRIMARY_POSE_ID4004-
DOCK_PRIMARY_POSE_ID5356-
DOCK_PRIMARY_POSE_ID6033-
DOCK_PRIMARY_POSE_ID1300-
DOCK_PRIMARY_POSE_ID622-
DOCK_PRIMARY_POSE_ID4691-
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_t07-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG183;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:SER89;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA10;A:GLU31;A:ILE61;A:ILE8;A:LEU68;A:NAP201;A:PHE135;A:PHE180;A:PHE32;A:PHE35;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL136;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:NAP301;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TYR174;A:VAL164-
DOCK_RESIDUE_CONTACTSA:ALA10;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE135;A:PHE180;A:PHE32;A:PHE35;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL136;A:VAL9-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_SCAFFOLDc1ccc(CNc2nc[nH+]c3ccccc23)cc1-
DOCK_SCAFFOLDc1ccc(CNc2nc[nH+]c3ccccc23)cc1-
DOCK_SCAFFOLDc1ccc(CNc2nc[nH+]c3ccccc23)cc1-
DOCK_SCAFFOLDc1ccc(CNc2nc[nH+]c3ccccc23)cc1-
DOCK_SCAFFOLDc1ccc(CNc2nc[nH+]c3ccccc23)cc1-
DOCK_SCAFFOLDc1ccc(CNc2nc[nH+]c3ccccc23)cc1-
DOCK_SCORE-20.826000-
DOCK_SCORE-20.634900-
DOCK_SCORE-27.211700-
DOCK_SCORE-22.405500-
DOCK_SCORE-28.481500-
DOCK_SCORE-32.337900-
DOCK_SCORE_INTER-28.055100-
DOCK_SCORE_INTER-25.736000-
DOCK_SCORE_INTER-31.914800-
DOCK_SCORE_INTER-28.720400-
DOCK_SCORE_INTER-35.954800-
DOCK_SCORE_INTER-25.613200-
DOCK_SCORE_INTER_KCAL-8.587660-
DOCK_SCORE_INTER_KCAL-6.146941-
DOCK_SCORE_INTER_KCAL-7.622722-
DOCK_SCORE_INTER_KCAL-6.859753-
DOCK_SCORE_INTER_KCAL-6.700848-
DOCK_SCORE_INTER_KCAL-6.117610-
DOCK_SCORE_INTER_NORM-1.402750-
DOCK_SCORE_INTER_NORM-1.595740-
DOCK_SCORE_INTER_NORM-1.286800-
DOCK_SCORE_INTER_NORM-1.280660-
DOCK_SCORE_INTER_NORM-1.436020-
DOCK_SCORE_INTER_NORM-1.797740-
DOCK_SCORE_INTRA4.703090-
DOCK_SCORE_INTRA5.101110-
DOCK_SCORE_INTRA3.616920-
DOCK_SCORE_INTRA4.787240-
DOCK_SCORE_INTRA0.238973-
DOCK_SCORE_INTRA5.649610-
DOCK_SCORE_INTRA_KCAL1.143413-
DOCK_SCORE_INTRA_KCAL0.863887-
DOCK_SCORE_INTRA_KCAL1.123314-
DOCK_SCORE_INTRA_KCAL1.349387-
DOCK_SCORE_INTRA_KCAL0.057078-
DOCK_SCORE_INTRA_KCAL1.218380-
DOCK_SCORE_INTRA_NORM0.239362-
DOCK_SCORE_INTRA_NORM0.011949-
DOCK_SCORE_INTRA_NORM0.180846-
DOCK_SCORE_INTRA_NORM0.235155-
DOCK_SCORE_INTRA_NORM0.255056-
DOCK_SCORE_INTRA_NORM0.282481-
DOCK_SCORE_KCAL-7.723778-
DOCK_SCORE_KCAL-6.499406-
DOCK_SCORE_KCAL-4.974207-
DOCK_SCORE_KCAL-5.351464-
DOCK_SCORE_KCAL-6.802692-
DOCK_SCORE_KCAL-4.928563-
DOCK_SCORE_NORM-1.041300-
DOCK_SCORE_NORM-1.616900-
DOCK_SCORE_NORM-1.120270-
DOCK_SCORE_NORM-1.031740-
DOCK_SCORE_NORM-1.424070-
DOCK_SCORE_NORM-1.360590-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC15H14ClN4+-
DOCK_SOURCE_FORMULAC15H14ClN4+-
DOCK_SOURCE_FORMULAC15H14ClN4+-
DOCK_SOURCE_FORMULAC15H14ClN4+-
DOCK_SOURCE_FORMULAC15H14ClN4+-
DOCK_SOURCE_FORMULAC15H14ClN4+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
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_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP2.896600-
DOCK_SOURCE_LOGP2.896600-
DOCK_SOURCE_LOGP2.896600-
DOCK_SOURCE_LOGP2.896600-
DOCK_SOURCE_LOGP2.896600-
DOCK_SOURCE_LOGP2.896600-
DOCK_SOURCE_MW285.758000-
DOCK_SOURCE_MW285.758000-
DOCK_SOURCE_MW285.758000-
DOCK_SOURCE_MW285.758000-
DOCK_SOURCE_MW285.758000-
DOCK_SOURCE_MW285.758000-
DOCK_SOURCE_NAMEZ1431036083-
DOCK_SOURCE_NAMEZ1431036083-
DOCK_SOURCE_NAMEZ1431036083-
DOCK_SOURCE_NAMEZ1431036083-
DOCK_SOURCE_NAMEZ1431036083-
DOCK_SOURCE_NAMEZ1431036083-
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_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_SOURCE_TPSA65.080000-
DOCK_STRAIN_DELTA9.553631-
DOCK_STRAIN_DELTA24.078774-
DOCK_STRAIN_DELTA25.501044-
DOCK_STRAIN_DELTA24.048420-
DOCK_STRAIN_DELTA22.622035-
DOCK_STRAIN_DELTA7.166292-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT08-
DOCK_TARGETT07-
DOCK_TARGETT06-
DOCK_TARGETT02-
DOCK_TARGETT09-
EXACT_MASS285.09015054809Da
FORMULAC15H14ClN4+-
HBA3-
HBD2-
LOGP2.8966000000000003-
MOL_WEIGHT285.758g/mol
QED_SCORE0.7775346797104085-
ROTATABLE_BONDS3-
TPSA65.08A^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
T08 T08 selection_import_t08 1
native pose available
 0.28960847850830457 -32.3379 11 0.58 - Best pose
T07 T07 selection_import_t07 1
native pose available
 0.5533442578553829 -27.2117 14 0.74 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.1131810469424614 -22.4055 17 0.81 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.8392976324836339 -28.4815 14 0.67 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.94899555551666 -20.6349 13 0.62 - Best pose
T01 T01 selection_import_t01 1
native pose available
 1.9817671477287926 -20.826 14 0.67 - Best 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
615 0.28960847850830457 -1.79774 -32.3379 7 16 11 0.58 0.67 0.60 0.60 - no geometry warning; 11 clashes; 5 protein contact clashes; 3 cofactor-context clashes 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
628 0.5533442578553829 -1.59574 -27.2117 7 15 14 0.74 0.50 0.60 0.60 - no geometry warning; 11 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 25.5 Open pose
T06 — T06 1 poses · report selection_import_t06
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 1.1131810469424614 -1.40275 -22.4055 9 18 17 0.81 0.80 1.00 1.00 - no geometry warning; 11 clashes; 8 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 24.1 Open pose
T09 — T09 1 poses · report selection_import_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
615 1.8392976324836339 -1.43602 -28.4815 4 17 14 0.67 0.43 0.50 0.50 - no geometry warning; 10 clashes; 1 protein clash 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
622 1.94899555551666 -1.2868 -20.6349 8 17 13 0.62 0.40 0.40 0.40 - no geometry warning; 11 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 24.0 Open 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
622 1.9817671477287926 -1.28066 -20.826 9 18 14 0.67 0.40 0.40 0.40 - no geometry warning; 11 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 22.6 Open pose
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…