FAIRMol

Z49719002

ID 594

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (78)
2D structure

SMILES: Oc1ccc(/C=N/Nc2ccc(Cl)nn2)c(O)c1O

Formula: C11H9ClN4O3 | MW: 280.67100000000005

LogP: 1.6928 | TPSA: 110.86000000000001

HBA/HBD: 7/4 | RotB: 3

InChIKey: PJTJMBGVLYBKCZ-WLRTZDKTSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×3 H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Phenol ×3 Chlorine Imine

Ring system

Benzene Pyridazine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.124520-
DOCK_BASE_INTER_RANK-1.428510-
DOCK_BASE_INTER_RANK-1.027990-
DOCK_BASE_INTER_RANK-1.563830-
DOCK_BASE_INTER_RANK-1.292090-
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_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK4.770299-
DOCK_FINAL_RANK3.549736-
DOCK_FINAL_RANK3.638603-
DOCK_FINAL_RANK4.333525-
DOCK_FINAL_RANK4.264167-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ARG3311-
DOCK_IFP::C:ASP3301-
DOCK_IFP::C:GLY1961-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:LEU3321-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
DOCK_IFP::C:TYR2211-
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_OVERLAP0.685335-
DOCK_MAX_CLASH_OVERLAP0.722713-
DOCK_MAX_CLASH_OVERLAP0.685260-
DOCK_MAX_CLASH_OVERLAP0.685488-
DOCK_MAX_CLASH_OVERLAP0.600507-
DOCK_POSE_COUNT14-
DOCK_POSE_COUNT18-
DOCK_POSE_COUNT14-
DOCK_POSE_COUNT14-
DOCK_POSE_COUNT18-
DOCK_PRE_RANK3.636592-
DOCK_PRE_RANK3.435752-
DOCK_PRE_RANK3.349229-
DOCK_PRE_RANK2.752651-
DOCK_PRE_RANK3.103306-
DOCK_PRIMARY_POSE_ID6236-
DOCK_PRIMARY_POSE_ID24982-
DOCK_PRIMARY_POSE_ID38314-
DOCK_PRIMARY_POSE_ID46440-
DOCK_PRIMARY_POSE_ID52430-
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_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER86;A:THR83;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN208;A:ASN91;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210-
DOCK_RESIDUE_CONTACTSC:ARG228;C:ARG331;C:ASP330;C:GLY196;C:GLY197;C:LEU227;C:LEU332;C:MET333;C:NDP800;C:PHE198;C:PHE230;C:TYR221-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NNc1cccnn1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1cccnn1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1cccnn1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1cccnn1)c1ccccc1-
DOCK_SCAFFOLDC(=NN=c1cccn[nH]1)c1ccccc1-
DOCK_SCORE-22.433600-
DOCK_SCORE-23.472700-
DOCK_SCORE-20.324900-
DOCK_SCORE-27.755000-
DOCK_SCORE-21.441600-
DOCK_SCORE_INTER-21.365900-
DOCK_SCORE_INTER-27.141700-
DOCK_SCORE_INTER-19.531700-
DOCK_SCORE_INTER-29.712800-
DOCK_SCORE_INTER-24.549700-
DOCK_SCORE_INTER_KCAL-5.103160-
DOCK_SCORE_INTER_KCAL-6.482686-
DOCK_SCORE_INTER_KCAL-4.665068-
DOCK_SCORE_INTER_KCAL-7.096783-
DOCK_SCORE_INTER_KCAL-5.863598-
DOCK_SCORE_INTER_NORM-1.124520-
DOCK_SCORE_INTER_NORM-1.428510-
DOCK_SCORE_INTER_NORM-1.027990-
DOCK_SCORE_INTER_NORM-1.563830-
DOCK_SCORE_INTER_NORM-1.292090-
DOCK_SCORE_INTRA-1.067630-
DOCK_SCORE_INTRA3.668980-
DOCK_SCORE_INTRA-0.793150-
DOCK_SCORE_INTRA1.957830-
DOCK_SCORE_INTRA3.108160-
DOCK_SCORE_INTRA_KCAL-0.254999-
DOCK_SCORE_INTRA_KCAL0.876321-
DOCK_SCORE_INTRA_KCAL-0.189441-
DOCK_SCORE_INTRA_KCAL0.467620-
DOCK_SCORE_INTRA_KCAL0.742372-
DOCK_SCORE_INTRA_NORM-0.056191-
DOCK_SCORE_INTRA_NORM0.193104-
DOCK_SCORE_INTRA_NORM-0.041745-
DOCK_SCORE_INTRA_NORM0.103044-
DOCK_SCORE_INTRA_NORM0.163587-
DOCK_SCORE_KCAL-5.358176-
DOCK_SCORE_KCAL-5.606361-
DOCK_SCORE_KCAL-4.854521-
DOCK_SCORE_KCAL-6.629171-
DOCK_SCORE_KCAL-5.121240-
DOCK_SCORE_NORM-1.180710-
DOCK_SCORE_NORM-1.235410-
DOCK_SCORE_NORM-1.069730-
DOCK_SCORE_NORM-1.460790-
DOCK_SCORE_NORM-1.128500-
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_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_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_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC11H9ClN4O3-
DOCK_SOURCE_FORMULAC11H9ClN4O3-
DOCK_SOURCE_FORMULAC11H9ClN4O3-
DOCK_SOURCE_FORMULAC11H9ClN4O3-
DOCK_SOURCE_FORMULAC11H9ClN4O3-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_LOGP1.692800-
DOCK_SOURCE_LOGP1.692800-
DOCK_SOURCE_LOGP1.692800-
DOCK_SOURCE_LOGP1.692800-
DOCK_SOURCE_LOGP1.114700-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA110.860000-
DOCK_SOURCE_TPSA110.860000-
DOCK_SOURCE_TPSA110.860000-
DOCK_SOURCE_TPSA110.860000-
DOCK_SOURCE_TPSA114.090000-
DOCK_STRAIN_DELTA30.895130-
DOCK_STRAIN_DELTA13.899738-
DOCK_STRAIN_DELTA16.822898-
DOCK_STRAIN_DELTA38.347897-
DOCK_STRAIN_DELTA31.347687-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT12-
DOCK_TARGETT16-
DOCK_TARGETT19-
DOCK_TARGETT21-
EXACT_MASS280.036317828Da
FORMULAC11H9ClN4O3-
HBA7-
HBD4-
LOGP1.6928-
MOL_WEIGHT280.67100000000005g/mol
QED_SCORE0.38674383386836686-
ROTATABLE_BONDS3-
TPSA110.86000000000001A^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
T12 T12 dockmulti_91311c650f2e_T12 18
native pose available
 3.549735966933124 -23.4727 15 0.94 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 14
native pose available
 3.638602882427551 -20.3249 5 0.42 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 18
native pose available
 4.264167049998644 -21.4416 13 0.93 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 14
native pose available
 4.333525011886737 -27.755 8 0.30 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 14
native pose available
 4.770299314052317 -22.4336 12 0.60 - Best pose
T12 — T12 18 poses · report dockmulti_91311c650f2e_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
2039 3.549735966933124 -1.42851 -23.4727 14 17 15 0.94 0.75 0.70 0.70 - no geometry warning; 7 clashes; 10 protein contact clashes; moderate strain Δ 13.9 Open pose
2030 4.825236162007743 -1.65515 -27.385 15 16 16 1.00 0.83 0.80 0.80 - no geometry warning; 7 clashes; 13 protein contact clashes; high strain Δ 25.5 Open pose
2028 5.816264831744462 -1.62276 -27.5206 13 15 15 0.94 0.58 0.70 0.70 - no geometry warning; 6 clashes; 13 protein contact clashes; high strain Δ 43.9 Open pose
2042 6.4773070560426795 -1.58655 -27.4987 15 17 16 1.00 0.58 0.60 0.70 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 13.1 Open pose
2036 7.416024509310123 -1.50064 -26.2237 12 15 15 0.94 0.58 0.70 0.70 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 28.0 Open pose
2034 7.716924334582905 -1.54287 -29.392 15 16 15 0.94 0.58 0.70 0.70 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 38.6 Open pose
2040 7.854399783652202 -1.62786 -27.3243 16 16 15 0.94 0.83 0.80 0.80 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 14.4 Open pose
2038 7.889347588400547 -1.52266 -26.831 15 16 15 0.94 0.58 0.70 0.70 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 37.3 Open pose
2029 7.9108777584848795 -1.5459 -22.18 14 14 14 0.88 0.50 0.60 0.70 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 33.7 Open pose
2025 8.166823936204597 -1.34358 -21.7813 13 17 16 1.00 0.50 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 38.3 Open pose
2031 8.630267358242527 -1.27896 -22.5149 11 14 14 0.88 0.58 0.70 0.70 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 29.5 Open pose
2035 8.839003764742905 -1.65061 -29.2844 15 16 16 1.00 0.83 0.80 0.80 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 31.5 Open pose
2037 9.429862239569605 -1.48667 -25.9775 16 16 16 1.00 0.75 0.70 0.80 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 25.4 Open pose
2027 9.744707893522172 -1.66906 -29.2551 16 16 16 1.00 0.83 0.80 0.80 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 29.8 Open pose
2041 9.796382875144197 -1.38741 -21.6354 14 14 14 0.88 0.50 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 22.2 Open pose
2033 9.859757958805139 -1.51277 -26.3095 16 17 16 1.00 0.75 0.70 0.80 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 31.2 Open pose
2032 11.512221316073056 -1.41936 -23.8683 14 18 14 0.88 0.50 0.60 0.60 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 44.7 Open pose
2026 11.793445114789256 -1.39731 -21.0846 14 17 13 0.81 0.50 0.60 0.60 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 54.1 Open pose
T16 — T16 14 poses · report dockmulti_91311c650f2e_T16
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
3673 3.638602882427551 -1.02799 -20.3249 6 13 5 0.42 - - - - no geometry warning; 6 clashes; 9 protein contact clashes; moderate strain Δ 16.8 Open pose
3665 4.133252662485862 -1.27997 -22.0242 6 13 5 0.42 - - - - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 35.3 Open pose
3678 5.486701302402902 -0.977565 -17.4722 7 14 5 0.42 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 18.1 Open pose
3671 5.585014286334892 -1.01023 -20.4171 6 13 5 0.42 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 22.1 Open pose
3676 5.8068731190783875 -1.24683 -19.864 7 14 6 0.50 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 16.1 Open pose
3675 5.978959077556322 -0.910667 -11.254 7 11 4 0.33 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 29.6 Open pose
3670 6.4089535584960675 -1.13145 -23.4976 8 10 6 0.50 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 29.6 Open pose
3667 6.5725150656497 -0.892223 -12.9262 11 10 6 0.50 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 33.9 Open pose
3666 6.744860448336493 -1.12426 -20.573 7 10 4 0.33 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 31.1 Open pose
3669 7.062312638361596 -0.935732 -19.1994 8 11 5 0.42 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 17.5 Open pose
3672 7.393109485084568 -1.15089 -21.5205 8 11 6 0.50 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 40.1 Open pose
3668 8.849136513649114 -1.12415 -18.8226 10 11 6 0.50 - - - - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 32.6 Open pose
3674 8.970815451428646 -1.00984 -17.7592 13 10 5 0.42 - - - - yes excluded; geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 20.0 Open pose
3677 9.428584043366678 -0.884556 -10.9349 7 8 5 0.42 - - - - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 23.4 Open pose
T21 — T21 18 poses · report dockmulti_91311c650f2e_T21
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
2574 4.264167049998644 -1.29209 -21.4416 8 14 13 0.93 0.50 0.67 0.88 - no geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 31.3 Open pose
2569 5.273611388190108 -1.25496 -21.1412 10 14 13 0.93 0.33 0.44 0.62 - no geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 39.6 Open pose
2583 5.661650691633461 -1.36546 -27.2463 15 15 13 0.93 0.50 0.56 0.62 - yes excluded; geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 13.7 Open pose
2572 5.6779440631996625 -1.4772 -24.921 10 15 13 0.93 0.50 0.56 0.75 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 18.1 Open pose
2568 5.753105136463751 -1.32835 -24.6241 8 15 13 0.93 0.50 0.67 0.88 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 25.5 Open pose
2585 6.638632029132707 -1.41198 -23.4842 14 14 13 0.93 0.58 0.78 0.88 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 14.8 Open pose
2576 7.416949130808794 -1.38517 -28.5343 12 15 13 0.93 0.33 0.33 0.38 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 13.9 Open pose
2584 7.623205278873259 -1.51576 -24.9461 10 14 13 0.93 0.50 0.56 0.75 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 23.4 Open pose
2575 7.688775919795076 -1.20887 -22.6529 12 13 12 0.86 0.50 0.67 0.75 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 29.9 Open pose
2578 8.125188483670025 -1.42395 -25.8974 12 14 12 0.86 0.50 0.56 0.50 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 25.1 Open pose
2573 8.478177855335364 -1.41279 -27.9098 15 15 13 0.93 0.50 0.56 0.62 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 23.7 Open pose
2582 8.626493868900775 -1.38945 -23.9539 11 15 13 0.93 0.42 0.44 0.62 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
2580 10.098053460436414 -1.49435 -27.3916 12 14 12 0.86 0.50 0.56 0.62 - yes excluded; geometry warning; 7 clashes; 5 protein clashes; moderate strain Δ 15.4 Open pose
2570 10.781348722160669 -1.50282 -25.1188 12 15 12 0.86 0.50 0.56 0.62 - yes excluded; geometry warning; 6 clashes; 5 protein clashes; high strain Δ 30.4 Open pose
2579 10.814095175536917 -1.2396 -19.8384 12 12 10 0.71 0.42 0.33 0.38 - yes excluded; geometry warning; 6 clashes; 4 protein clashes; high strain Δ 36.9 Open pose
2577 12.942106748730076 -1.36019 -24.5984 15 15 14 1.00 0.67 0.78 0.88 - yes excluded; geometry warning; 7 clashes; 5 protein clashes; high strain Δ 37.0 Open pose
2581 15.129664515266747 -1.43314 -26.7429 15 16 14 1.00 0.67 0.78 0.88 - yes excluded; geometry warning; 7 clashes; 7 protein clashes; high strain Δ 36.1 Open pose
2571 15.257430137656062 -1.45668 -26.1944 14 15 14 1.00 0.58 0.67 0.75 - yes excluded; geometry warning; 6 clashes; 7 protein clashes; high strain Δ 47.8 Open pose
T19 — T19 14 poses · report dockmulti_91311c650f2e_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
1707 4.333525011886737 -1.56383 -27.755 8 12 8 0.30 0.00 0.20 0.50 - no geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 38.3 Open pose
1714 5.01665857856344 -1.49329 -27.6719 8 13 7 0.26 0.25 0.60 0.50 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 35.2 Open pose
1718 6.133295768265199 -1.44701 -23.929 12 17 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 22.5 Open pose
1719 7.281260572837796 -1.47879 -22.4258 10 15 6 0.22 0.08 0.20 0.25 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 26.2 Open pose
1709 7.401770554552443 -1.52982 -22.0159 11 14 6 0.22 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 36.5 Open pose
1710 7.4268531012341175 -1.48941 -21.5808 12 15 6 0.22 0.08 0.40 0.25 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 28.3 Open pose
1716 7.8090898938553615 -1.51365 -27.9745 9 18 7 0.26 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 31.2 Open pose
1715 8.543560633666765 -1.44527 -26.8045 7 15 6 0.22 0.08 0.20 0.25 - yes excluded; geometry warning; 7 clashes; 4 protein clashes; moderate strain Δ 15.8 Open pose
1713 8.573348375391955 -1.53172 -26.6162 7 17 6 0.22 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 43.9 Open pose
1712 9.941062987355778 -1.65375 -29.5709 16 15 7 0.26 0.08 0.40 0.50 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 35.3 Open pose
1720 10.18868011874877 -1.58632 -22.2559 16 16 7 0.26 0.08 0.40 0.50 - yes excluded; geometry warning; 8 clashes; 4 protein clashes; high strain Δ 29.6 Open pose
1711 10.407516783081402 -1.50504 -27.4387 7 17 6 0.22 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 4 protein clashes; high strain Δ 37.2 Open pose
1717 11.065922561935988 -1.51896 -23.6703 10 15 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 8 clashes; 5 protein clashes; high strain Δ 23.1 Open pose
1708 14.610345826042614 -1.69927 -33.1881 11 14 6 0.22 0.08 0.20 0.25 - yes excluded; hard geometry fail; 1 severe clash; 6 protein clashes; high strain Δ 40.1 Open pose
T03 — T03 14 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
2918 4.770299314052317 -1.12452 -22.4336 4 13 12 0.60 0.29 0.20 0.20 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 30.9 Open pose
2910 8.330276994044144 -1.46998 -24.9899 7 15 11 0.55 0.57 0.80 0.80 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 28.2 Open pose
2922 8.343432011301642 -1.03393 -16.1782 4 14 11 0.55 0.29 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 15.4 Open pose
2916 8.874451228749926 -1.16956 -24.1522 5 10 9 0.45 0.29 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 32.6 Open pose
2919 9.13020380750966 -1.42943 -26.7147 11 9 5 0.25 0.29 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 20.5 Open pose
2913 9.878020222811717 -1.66205 -25.8961 12 9 5 0.25 0.29 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 23.7 Open pose
2911 10.959189134130861 -1.52942 -26.7971 12 10 6 0.30 0.14 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 4 protein clashes; moderate strain Δ 17.0 Open pose
2920 11.10390431449606 -1.27841 -18.5627 8 10 6 0.30 0.29 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 34.7 Open pose
2921 11.237260784003606 -1.1888 -21.0601 5 9 6 0.30 0.29 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 4 protein clashes; high strain Δ 22.2 Open pose
2912 11.821650546061788 -1.21257 -16.5576 10 15 11 0.55 0.57 0.80 0.80 - yes excluded; hard geometry fail; 1 severe clash; 5 protein clashes; high strain Δ 27.0 Open pose
2914 11.958950890344646 -1.25656 -21.9134 5 9 6 0.30 0.29 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 4 protein clashes; high strain Δ 28.2 Open pose
2917 12.320887256535297 -1.34611 -27.0036 9 9 6 0.30 0.29 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 4 protein clashes; high strain Δ 43.8 Open pose
2923 12.70429650157371 -1.32693 -22.1348 12 10 6 0.30 0.29 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 5 protein clashes; high strain Δ 22.3 Open pose
2915 13.077513365601247 -1.34247 -27.3448 12 10 6 0.30 0.29 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 5 protein clashes; high strain Δ 25.8 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.

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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⚗ AI Structural Analysis

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