FAIRMol

OHD_Leishmania_128

ID 1904

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

SMILES: COC(=O)C1CCN(C(=O)Cc2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1

Formula: C22H26N8O3 | MW: 450.50300000000027

LogP: 1.1503999999999996 | TPSA: 162.23999999999995

HBA/HBD: 10/3 | RotB: 6

InChIKey: NQLDZGLJAMJTPQ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine N-Methyl amide ×2 H-bond acceptor N ×5 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic Ionizable base ×3 Metal chelator ×2 P-gp efflux flag

Functional group

Carbonyl ×2 Amide Ester Primary amine ×2 Secondary amine Tertiary amine Lactam Ether

Ring system

Benzene Pyrimidine Pyrazine Pipecolinyl ring

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.224480-
DOCK_BASE_INTER_RANK-0.843453-
DOCK_BASE_INTER_RANK-1.101220-
DOCK_BASE_INTER_RANK-0.876972-
DOCK_BASE_INTER_RANK-0.720329-
DOCK_BASE_INTER_RANK-0.661871-
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_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK2.532452-
DOCK_FINAL_RANK2.632643-
DOCK_FINAL_RANK1.190464-
DOCK_FINAL_RANK2.562288-
DOCK_FINAL_RANK5.276828-
DOCK_FINAL_RANK4.259923-
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:ALA1701-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLU1381-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1361-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR4081-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL881-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.697280-
DOCK_MAX_CLASH_OVERLAP0.681940-
DOCK_MAX_CLASH_OVERLAP0.681931-
DOCK_MAX_CLASH_OVERLAP0.681858-
DOCK_MAX_CLASH_OVERLAP0.681928-
DOCK_MAX_CLASH_OVERLAP0.681948-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.492279-
DOCK_PRE_RANK2.573463-
DOCK_PRE_RANK1.130431-
DOCK_PRE_RANK2.519613-
DOCK_PRE_RANK5.238140-
DOCK_PRE_RANK4.171945-
DOCK_PRIMARY_POSE_ID2040-
DOCK_PRIMARY_POSE_ID2720-
DOCK_PRIMARY_POSE_ID4073-
DOCK_PRIMARY_POSE_ID7460-
DOCK_PRIMARY_POSE_ID9490-
DOCK_PRIMARY_POSE_ID11526-
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_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL237;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA170;A:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:GLN104;A:GLU138;A:HIS105;A:HIS141;A:MET101;A:SER136;A:TYR97;B:ARG116;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSB:ALA244;B:ALA77;B:ARG74;B:ASN245;B:ASP71;B:GLU82;B:GLY246;B:GLY85;B:LEU73;B:LYS211;B:MET70;B:PHE83;B:TRP81;B:TYR408;B:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(Cc1ccc(NCc2cnc3ncncc3n2)cc1)N1CCCCC1-
DOCK_SCAFFOLDO=C(Cc1ccc(NCc2cnc3ncncc3n2)cc1)N1CCCCC1-
DOCK_SCAFFOLDO=C(Cc1ccc(NCc2cnc3ncncc3n2)cc1)N1CCCCC1-
DOCK_SCAFFOLDO=C(Cc1ccc(NCc2cnc3ncncc3n2)cc1)N1CCCCC1-
DOCK_SCAFFOLDO=C(Cc1ccc(NCc2cnc3ncncc3n2)cc1)N1CCCCC1-
DOCK_SCAFFOLDO=C(Cc1ccc(NCc2cnc3ncncc3n2)cc1)N1CCCCC1-
DOCK_SCORE-35.735300-
DOCK_SCORE-28.623700-
DOCK_SCORE-36.549200-
DOCK_SCORE-30.428100-
DOCK_SCORE-23.426100-
DOCK_SCORE-23.759100-
DOCK_SCORE_INTER-40.407700-
DOCK_SCORE_INTER-27.834000-
DOCK_SCORE_INTER-36.340400-
DOCK_SCORE_INTER-28.940100-
DOCK_SCORE_INTER-23.770800-
DOCK_SCORE_INTER-21.841700-
DOCK_SCORE_INTER_KCAL-9.651218-
DOCK_SCORE_INTER_KCAL-6.648040-
DOCK_SCORE_INTER_KCAL-8.679759-
DOCK_SCORE_INTER_KCAL-6.912227-
DOCK_SCORE_INTER_KCAL-5.677560-
DOCK_SCORE_INTER_KCAL-5.216803-
DOCK_SCORE_INTER_NORM-1.224480-
DOCK_SCORE_INTER_NORM-0.843453-
DOCK_SCORE_INTER_NORM-1.101220-
DOCK_SCORE_INTER_NORM-0.876972-
DOCK_SCORE_INTER_NORM-0.720329-
DOCK_SCORE_INTER_NORM-0.661871-
DOCK_SCORE_INTRA4.672420-
DOCK_SCORE_INTRA-0.789703-
DOCK_SCORE_INTRA-0.208807-
DOCK_SCORE_INTRA-1.488010-
DOCK_SCORE_INTRA0.113984-
DOCK_SCORE_INTRA-1.917340-
DOCK_SCORE_INTRA_KCAL1.115989-
DOCK_SCORE_INTRA_KCAL-0.188617-
DOCK_SCORE_INTRA_KCAL-0.049873-
DOCK_SCORE_INTRA_KCAL-0.355405-
DOCK_SCORE_INTRA_KCAL0.027225-
DOCK_SCORE_INTRA_KCAL-0.457949-
DOCK_SCORE_INTRA_NORM0.141588-
DOCK_SCORE_INTRA_NORM-0.023930-
DOCK_SCORE_INTRA_NORM-0.006327-
DOCK_SCORE_INTRA_NORM-0.045091-
DOCK_SCORE_INTRA_NORM0.003454-
DOCK_SCORE_INTRA_NORM-0.058101-
DOCK_SCORE_KCAL-8.535233-
DOCK_SCORE_KCAL-6.836656-
DOCK_SCORE_KCAL-8.729630-
DOCK_SCORE_KCAL-7.267630-
DOCK_SCORE_KCAL-5.595230-
DOCK_SCORE_KCAL-5.674766-
DOCK_SCORE_NORM-1.082890-
DOCK_SCORE_NORM-0.867384-
DOCK_SCORE_NORM-1.107550-
DOCK_SCORE_NORM-0.922063-
DOCK_SCORE_NORM-0.709882-
DOCK_SCORE_NORM-0.719972-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.230745-
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_NORM0.006992-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H26N8O3-
DOCK_SOURCE_FORMULAC22H26N8O3-
DOCK_SOURCE_FORMULAC22H26N8O3-
DOCK_SOURCE_FORMULAC22H26N8O3-
DOCK_SOURCE_FORMULAC22H26N8O3-
DOCK_SOURCE_FORMULAC22H26N8O3-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP1.150400-
DOCK_SOURCE_LOGP1.150400-
DOCK_SOURCE_LOGP1.150400-
DOCK_SOURCE_LOGP1.150400-
DOCK_SOURCE_LOGP1.150400-
DOCK_SOURCE_LOGP1.150400-
DOCK_SOURCE_MW450.503000-
DOCK_SOURCE_MW450.503000-
DOCK_SOURCE_MW450.503000-
DOCK_SOURCE_MW450.503000-
DOCK_SOURCE_MW450.503000-
DOCK_SOURCE_MW450.503000-
DOCK_SOURCE_NAMEOHD_Leishmania_128-
DOCK_SOURCE_NAMEOHD_Leishmania_128-
DOCK_SOURCE_NAMEOHD_Leishmania_128-
DOCK_SOURCE_NAMEOHD_Leishmania_128-
DOCK_SOURCE_NAMEOHD_Leishmania_128-
DOCK_SOURCE_NAMEOHD_Leishmania_128-
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_TPSA162.240000-
DOCK_SOURCE_TPSA162.240000-
DOCK_SOURCE_TPSA162.240000-
DOCK_SOURCE_TPSA162.240000-
DOCK_SOURCE_TPSA162.240000-
DOCK_SOURCE_TPSA162.240000-
DOCK_STRAIN_DELTA29.674207-
DOCK_STRAIN_DELTA39.094581-
DOCK_STRAIN_DELTA39.480089-
DOCK_STRAIN_DELTA31.032321-
DOCK_STRAIN_DELTA28.844967-
DOCK_STRAIN_DELTA51.147234-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT12-
DOCK_TARGETT15-
DOCK_TARGETT18-
EXACT_MASS450.21278669199995Da
FORMULAC22H26N8O3-
HBA10-
HBD3-
LOGP1.1503999999999996-
MOL_WEIGHT450.50300000000027g/mol
QED_SCORE0.46429620061264176-
ROTATABLE_BONDS6-
TPSA162.23999999999995A^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
T07 T07 selection_import_t07 1
native pose available
 1.1904641082969727 -36.5492 15 0.79 - Best pose
T04 T04 selection_import_t04 1
native pose available
 2.532451797496754 -35.7353 13 0.68 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.5622878594956675 -30.4281 14 0.88 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.632642635153635 -28.6237 15 0.88 - Best pose
T18 T18 selection_import_t18 1
native pose available
 4.2599234047481325 -23.7591 10 0.77 - Best pose
T15 T15 selection_import_t15 1
native pose available
 5.276827918513771 -23.4261 7 0.54 - Best 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
10 1.1904641082969727 -1.10122 -36.5492 8 20 15 0.79 0.83 0.80 0.80 - no geometry warning; 17 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 39.5 Open pose
T04 — T04 1 poses · report selection_import_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
7 2.532451797496754 -1.22448 -35.7353 10 14 13 0.68 1.00 1.00 1.00 - no geometry warning; 16 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 29.7 Open pose
T12 — T12 1 poses · report selection_import_t12
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
8 2.5622878594956675 -0.876972 -30.4281 10 20 14 0.88 0.25 0.40 0.40 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 31.0 Open pose
T05 — T05 1 poses · report selection_import_t05
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
10 2.632642635153635 -0.843453 -28.6237 7 15 15 0.88 0.86 0.83 1.00 - no geometry warning; 15 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 39.1 Open pose
T18 — T18 1 poses · report selection_import_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
5 4.2599234047481325 -0.661871 -23.7591 6 15 10 0.77 - - - - no geometry warning; 16 clashes; 2 protein clashes; high strain Δ 51.1 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
4 5.276827918513771 -0.720329 -23.4261 9 15 7 0.54 - - - - no geometry warning; 16 clashes; 3 protein clashes; moderate strain Δ 28.8 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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