FAIRMol

KB_HAT_67

ID 282

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

SMILES: CN(c1nc(N2CCN(C(=O)c3cccc(-c4cccnc4)c3)CC2)cc[nH+]1)[C@H]1CC[N@H+](C)CC1

Formula: C27H35N7O+2 | MW: 473.6250000000004

LogP: 1.0334000000000014 | TPSA: 71.15

HBA/HBD: 5/1 | RotB: 5

InChIKey: JKLUROCNSHNXJR-UHFFFAOYSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern P-gp efflux flag Clear highlight

Bio motif

ATP mimic pyrimidine N-Methyl amide ×2 H-bond acceptor N ×6 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic β-Turn mimetic ×2 Metal chelator P-gp efflux flag ×3

Functional group

Carbonyl Amide Tertiary amine ×3 Lactam

Ring system

Benzene Pyridine Piperidine Pyrimidine Pipecolinyl ring

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.786359-
DOCK_BASE_INTER_RANK-0.763360-
DOCK_BASE_INTER_RANK-0.832458-
DOCK_BASE_INTER_RANK-0.972120-
DOCK_BASE_INTER_RANK-0.650500-
DOCK_BASE_INTER_RANK-0.545176-
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_COUNT18.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK1.835172-
DOCK_FINAL_RANK1.105415-
DOCK_FINAL_RANK1.669039-
DOCK_FINAL_RANK2.123446-
DOCK_FINAL_RANK1.812349-
DOCK_FINAL_RANK4.049083-
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:ALA2841-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1951-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
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:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER371-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
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_OVERLAP0.659209-
DOCK_MAX_CLASH_OVERLAP0.659176-
DOCK_MAX_CLASH_OVERLAP0.690068-
DOCK_MAX_CLASH_OVERLAP0.656157-
DOCK_MAX_CLASH_OVERLAP0.678344-
DOCK_MAX_CLASH_OVERLAP0.659170-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.796922-
DOCK_PRE_RANK1.040104-
DOCK_PRE_RANK1.590375-
DOCK_PRE_RANK1.888523-
DOCK_PRE_RANK1.771788-
DOCK_PRE_RANK4.010813-
DOCK_PRIMARY_POSE_ID121-
DOCK_PRIMARY_POSE_ID790-
DOCK_PRIMARY_POSE_ID1468-
DOCK_PRIMARY_POSE_ID4858-
DOCK_PRIMARY_POSE_ID10951-
DOCK_PRIMARY_POSE_ID12997-
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_t03-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:TYR162;A:VAL156;A:VAL30;A:VAL31-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER37;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG228;A:ARG287;A:GLY195;A:GLY196;A:GLY197;A:GLY229;A:GLY286;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:TYR221-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(c1cccc(-c2cccnc2)c1)N1CCN(c2cc[nH+]c(NC3CC[NH2+]CC3)n2)CC1-
DOCK_SCAFFOLDO=C(c1cccc(-c2cccnc2)c1)N1CCN(c2cc[nH+]c(NC3CC[NH2+]CC3)n2)CC1-
DOCK_SCAFFOLDO=C(c1cccc(-c2cccnc2)c1)N1CCN(c2ccnc(NC3CC[NH2+]CC3)[nH+]2)CC1-
DOCK_SCAFFOLDO=C(c1cccc(-c2cccnc2)c1)N1CCN(c2ccnc(NC3CC[NH2+]CC3)[nH+]2)CC1-
DOCK_SCAFFOLDO=C(c1cccc(-c2cccnc2)c1)N1CCN(c2cc[nH+]c(NC3CC[NH2+]CC3)n2)CC1-
DOCK_SCAFFOLDO=C(c1cccc(-c2cccnc2)c1)N1CCN(c2cc[nH+]c(NC3CC[NH2+]CC3)n2)CC1-
DOCK_SCORE-28.989500-
DOCK_SCORE-25.367000-
DOCK_SCORE-26.836300-
DOCK_SCORE-30.827400-
DOCK_SCORE-24.620300-
DOCK_SCORE-22.433200-
DOCK_SCORE_INTER-27.522600-
DOCK_SCORE_INTER-26.717600-
DOCK_SCORE_INTER-29.136000-
DOCK_SCORE_INTER-34.024200-
DOCK_SCORE_INTER-22.767500-
DOCK_SCORE_INTER-19.081200-
DOCK_SCORE_INTER_KCAL-6.573663-
DOCK_SCORE_INTER_KCAL-6.381392-
DOCK_SCORE_INTER_KCAL-6.959017-
DOCK_SCORE_INTER_KCAL-8.126544-
DOCK_SCORE_INTER_KCAL-5.437926-
DOCK_SCORE_INTER_KCAL-4.557468-
DOCK_SCORE_INTER_NORM-0.786359-
DOCK_SCORE_INTER_NORM-0.763360-
DOCK_SCORE_INTER_NORM-0.832458-
DOCK_SCORE_INTER_NORM-0.972120-
DOCK_SCORE_INTER_NORM-0.650500-
DOCK_SCORE_INTER_NORM-0.545176-
DOCK_SCORE_INTRA-1.466930-
DOCK_SCORE_INTRA1.350610-
DOCK_SCORE_INTRA2.299780-
DOCK_SCORE_INTRA3.138130-
DOCK_SCORE_INTRA-1.852770-
DOCK_SCORE_INTRA-3.352010-
DOCK_SCORE_INTRA_KCAL-0.350370-
DOCK_SCORE_INTRA_KCAL0.322588-
DOCK_SCORE_INTRA_KCAL0.549293-
DOCK_SCORE_INTRA_KCAL0.749530-
DOCK_SCORE_INTRA_KCAL-0.442527-
DOCK_SCORE_INTRA_KCAL-0.800614-
DOCK_SCORE_INTRA_NORM-0.041912-
DOCK_SCORE_INTRA_NORM0.038589-
DOCK_SCORE_INTRA_NORM0.065708-
DOCK_SCORE_INTRA_NORM0.089661-
DOCK_SCORE_INTRA_NORM-0.052936-
DOCK_SCORE_INTRA_NORM-0.095772-
DOCK_SCORE_KCAL-6.924026-
DOCK_SCORE_KCAL-6.058806-
DOCK_SCORE_KCAL-6.409743-
DOCK_SCORE_KCAL-7.363001-
DOCK_SCORE_KCAL-5.880460-
DOCK_SCORE_KCAL-5.358080-
DOCK_SCORE_NORM-0.828272-
DOCK_SCORE_NORM-0.724771-
DOCK_SCORE_NORM-0.766750-
DOCK_SCORE_NORM-0.880782-
DOCK_SCORE_NORM-0.703437-
DOCK_SCORE_NORM-0.640948-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.058686-
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_NORM0.001677-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC27H35N7O+2-
DOCK_SOURCE_FORMULAC27H35N7O+2-
DOCK_SOURCE_FORMULAC27H35N7O+2-
DOCK_SOURCE_FORMULAC27H35N7O+2-
DOCK_SOURCE_FORMULAC27H35N7O+2-
DOCK_SOURCE_FORMULAC27H35N7O+2-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
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_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP1.033400-
DOCK_SOURCE_LOGP1.033400-
DOCK_SOURCE_LOGP1.033400-
DOCK_SOURCE_LOGP1.033400-
DOCK_SOURCE_LOGP1.033400-
DOCK_SOURCE_LOGP1.033400-
DOCK_SOURCE_MW473.625000-
DOCK_SOURCE_MW473.625000-
DOCK_SOURCE_MW473.625000-
DOCK_SOURCE_MW473.625000-
DOCK_SOURCE_MW473.625000-
DOCK_SOURCE_MW473.625000-
DOCK_SOURCE_NAMEKB_HAT_67-
DOCK_SOURCE_NAMEKB_HAT_67-
DOCK_SOURCE_NAMEKB_HAT_67-
DOCK_SOURCE_NAMEKB_HAT_67-
DOCK_SOURCE_NAMEKB_HAT_67-
DOCK_SOURCE_NAMEKB_HAT_67-
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_TPSA71.150000-
DOCK_SOURCE_TPSA71.150000-
DOCK_SOURCE_TPSA71.150000-
DOCK_SOURCE_TPSA71.150000-
DOCK_SOURCE_TPSA71.150000-
DOCK_SOURCE_TPSA71.150000-
DOCK_STRAIN_DELTA28.596777-
DOCK_STRAIN_DELTA41.815127-
DOCK_STRAIN_DELTA47.422055-
DOCK_STRAIN_DELTA104.183618-
DOCK_STRAIN_DELTA29.887571-
DOCK_STRAIN_DELTA28.608566-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT08-
DOCK_TARGETT17-
DOCK_TARGETT20-
EXACT_MASS473.28921158018005Da
FORMULAC27H35N7O+2-
HBA5-
HBD1-
LOGP1.0334000000000014-
MOL_WEIGHT473.6250000000004g/mol
QED_SCORE0.5996069811982734-
ROTATABLE_BONDS5-
TPSA71.15A^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
T02 T02 selection_import_t02 1
native pose available
 1.1054147810155253 -25.367 15 0.71 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.6690392382606072 -26.8363 13 0.65 - Best pose
T17 T17 selection_import_t17 1
native pose available
 1.8123485785894613 -24.6203 8 0.67 - Best pose
T01 T01 selection_import_t01 1
native pose available
 1.835171955045684 -28.9895 15 0.71 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.12344574088389 -30.8274 13 0.68 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.04908325299697 -22.4332 6 0.75 - Best 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
112 1.1054147810155253 -0.76336 -25.367 2 18 15 0.71 0.20 0.40 0.40 - no geometry warning; 17 clashes; high strain Δ 41.8 Open pose
T03 — T03 1 poses · report selection_import_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
113 1.6690392382606072 -0.832458 -26.8363 3 15 13 0.65 0.29 0.20 0.20 - no geometry warning; 16 clashes; 4 protein contact clashes; 2 cofactor-context clashes; high strain Δ 47.4 Open pose
T17 — T17 1 poses · report selection_import_t17
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
108 1.8123485785894613 -0.6505 -24.6203 3 17 8 0.67 0.00 0.00 0.00 - no geometry warning; 19 clashes; 2 protein contact clashes; moderate strain Δ 29.9 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
121 1.835171955045684 -0.786359 -28.9895 3 19 15 0.71 0.40 0.40 0.40 - no geometry warning; 18 clashes; 4 protein contact clashes; moderate strain Δ 28.6 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
117 2.12344574088389 -0.97212 -30.8274 2 17 13 0.68 0.17 0.20 0.20 - no geometry warning; 15 clashes; 8 protein contact clashes; 2 cofactor-context clashes; high strain Δ 104.2 Open pose
T20 — T20 1 poses · report selection_import_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
118 4.04908325299697 -0.545176 -22.4332 2 10 6 0.75 0.50 1.00 1.00 - no geometry warning; 20 clashes; 2 protein clashes; moderate strain Δ 28.6 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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