FAIRMol

OHD_MAC_77

ID 270

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (34)
2D structure

SMILES: COc1ccc(Nc2ncnc3c(N/N=C/c4cc(O)c(O)c(O)c4)ncnc23)cc1

Formula: C20H17N7O4 | MW: 419.4010000000001

LogP: 2.7348000000000017 | TPSA: 157.9

HBA/HBD: 11/5 | RotB: 6

InChIKey: JTECOBSICVLCOU-ZNLRHDTNSA-N

Recognized patterns

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

Bio motif

Catechol ×2 ATP mimic pyrimidine ×2 Resorcinol H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×5 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Phenol ×3 Aryl ether Imine Ether

Ring system

Benzene ×2 Pyrimidine ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.748140-
DOCK_BASE_INTER_RANK-0.983283-
DOCK_BASE_INTER_RANK-0.697321-
DOCK_BASE_INTER_RANK-0.675974-
DOCK_BASE_INTER_RANK-0.510179-
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_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK5.249820-
DOCK_FINAL_RANK9.851792-
DOCK_FINAL_RANK8.767937-
DOCK_FINAL_RANK6.387595-
DOCK_FINAL_RANK6.449352-
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:ALA101-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:GLY851-
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:VAL881-
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_OVERLAP0.676761-
DOCK_MAX_CLASH_OVERLAP0.677388-
DOCK_MAX_CLASH_OVERLAP0.679564-
DOCK_MAX_CLASH_OVERLAP0.676682-
DOCK_MAX_CLASH_OVERLAP0.679810-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK3.501590-
DOCK_PRE_RANK8.094741-
DOCK_PRE_RANK7.383357-
DOCK_PRE_RANK4.219234-
DOCK_PRE_RANK5.262024-
DOCK_PRIMARY_POSE_ID2456-
DOCK_PRIMARY_POSE_ID26733-
DOCK_PRIMARY_POSE_ID34002-
DOCK_PRIMARY_POSE_ID43838-
DOCK_PRIMARY_POSE_ID48750-
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_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE196;A:PRO113;A:PRO275;A:SER195;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN245;B:ASP71;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:LEU399;A:MET393;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCORE-20.154500-
DOCK_SCORE-23.519600-
DOCK_SCORE-12.701100-
DOCK_SCORE-17.350700-
DOCK_SCORE-10.579500-
DOCK_SCORE_INTER-23.192300-
DOCK_SCORE_INTER-30.481800-
DOCK_SCORE_INTER-21.617000-
DOCK_SCORE_INTER-20.955200-
DOCK_SCORE_INTER-15.815600-
DOCK_SCORE_INTER_KCAL-5.539388-
DOCK_SCORE_INTER_KCAL-7.280456-
DOCK_SCORE_INTER_KCAL-5.163134-
DOCK_SCORE_INTER_KCAL-5.005066-
DOCK_SCORE_INTER_KCAL-3.777493-
DOCK_SCORE_INTER_NORM-0.748140-
DOCK_SCORE_INTER_NORM-0.983283-
DOCK_SCORE_INTER_NORM-0.697321-
DOCK_SCORE_INTER_NORM-0.675974-
DOCK_SCORE_INTER_NORM-0.510179-
DOCK_SCORE_INTRA3.037790-
DOCK_SCORE_INTRA6.962140-
DOCK_SCORE_INTRA8.915890-
DOCK_SCORE_INTRA3.604490-
DOCK_SCORE_INTRA5.231590-
DOCK_SCORE_INTRA_KCAL0.725564-
DOCK_SCORE_INTRA_KCAL1.662879-
DOCK_SCORE_INTRA_KCAL2.129525-
DOCK_SCORE_INTRA_KCAL0.860918-
DOCK_SCORE_INTRA_KCAL1.249544-
DOCK_SCORE_INTRA_NORM0.097993-
DOCK_SCORE_INTRA_NORM0.224585-
DOCK_SCORE_INTRA_NORM0.287609-
DOCK_SCORE_INTRA_NORM0.116274-
DOCK_SCORE_INTRA_NORM0.168761-
DOCK_SCORE_KCAL-4.813822-
DOCK_SCORE_KCAL-5.617562-
DOCK_SCORE_KCAL-3.033607-
DOCK_SCORE_KCAL-4.144145-
DOCK_SCORE_KCAL-2.526871-
DOCK_SCORE_NORM-0.650147-
DOCK_SCORE_NORM-0.758697-
DOCK_SCORE_NORM-0.409712-
DOCK_SCORE_NORM-0.559700-
DOCK_SCORE_NORM-0.341275-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.004431-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000143-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC20H17N7O4-
DOCK_SOURCE_FORMULAC20H17N7O4-
DOCK_SOURCE_FORMULAC20H17N7O4-
DOCK_SOURCE_FORMULAC20H17N7O4-
DOCK_SOURCE_FORMULAC20H17N7O4-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP2.734800-
DOCK_SOURCE_LOGP2.734800-
DOCK_SOURCE_LOGP2.734800-
DOCK_SOURCE_LOGP2.734800-
DOCK_SOURCE_LOGP2.734800-
DOCK_SOURCE_MW419.401000-
DOCK_SOURCE_MW419.401000-
DOCK_SOURCE_MW419.401000-
DOCK_SOURCE_MW419.401000-
DOCK_SOURCE_MW419.401000-
DOCK_SOURCE_NAMEOHD_MAC_77-
DOCK_SOURCE_NAMEOHD_MAC_77-
DOCK_SOURCE_NAMEOHD_MAC_77-
DOCK_SOURCE_NAMEOHD_MAC_77-
DOCK_SOURCE_NAMEOHD_MAC_77-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_STRAIN_DELTA41.137163-
DOCK_STRAIN_DELTA41.284179-
DOCK_STRAIN_DELTA35.076332-
DOCK_STRAIN_DELTA48.139340-
DOCK_STRAIN_DELTA31.788791-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT13-
DOCK_TARGETT15-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS419.13420202400005Da
FORMULAC20H17N7O4-
HBA11-
HBD5-
LOGP2.7348000000000017-
MOL_WEIGHT419.4010000000001g/mol
QED_SCORE0.17866919768386572-
ROTATABLE_BONDS6-
TPSA157.9A^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
T02 T02 dockmulti_91311c650f2e_T02 7
native pose available
 5.249819782812001 -20.1545 17 0.81 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 6
native pose available
 6.387594634546211 -17.3507 10 0.77 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 6
native pose available
 6.449351689377192 -10.5795 5 0.62 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 7
native pose available
 8.767937290115395 -12.7011 9 0.69 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 8
native pose available
 9.85179150053064 -23.5196 15 0.79 - Best pose
T02 — T02 7 poses · report dockmulti_91311c650f2e_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
2456 5.249819782812001 -0.74814 -20.1545 3 19 17 0.81 0.40 0.40 0.40 - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 41.1 Open pose
2457 6.407277374141122 -0.74922 -20.2182 7 17 14 0.67 0.20 0.20 0.20 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 42.1 Open pose
2454 7.379286366834068 -0.852848 -17.5947 7 18 16 0.76 0.20 0.20 0.20 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 51.2 Open pose
2455 7.9521670430524845 -0.788095 -15.5652 4 17 15 0.71 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 41.9 Open pose
2452 9.749041312581422 -0.774831 -20.9279 4 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 30.1 Open pose
2453 11.406159126158812 -0.747023 -13.5772 5 18 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 40.7 Open pose
2451 15.730046323333022 -0.89688 -24.3241 7 17 12 0.57 0.20 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 5 protein clashes; high strain Δ 27.7 Open pose
T18 — T18 6 poses · report dockmulti_91311c650f2e_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
1751 6.387594634546211 -0.675974 -17.3507 5 16 10 0.77 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 48.1 Open pose
1749 8.286378000269185 -0.591758 -9.93257 6 14 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 33.1 Open pose
1747 8.359125435996447 -0.741136 -13.7987 7 14 11 0.85 - - - - yes excluded; hard geometry fail; 1 severe clash; 9 protein contact clashes; high strain Δ 49.4 Open pose
1752 8.900089661808044 -0.833214 -13.3981 7 14 11 0.85 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 44.7 Open pose
1748 9.265549701808197 -0.689773 -17.7272 12 13 7 0.54 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 48.1 Open pose
1750 10.113433440849207 -0.515959 -11.9296 8 14 8 0.62 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 26.8 Open pose
T20 — T20 6 poses · report dockmulti_91311c650f2e_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
1785 6.449351689377192 -0.510179 -10.5795 5 10 5 0.62 0.00 0.00 0.00 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 31.8 Open pose
1783 6.638877622320285 -0.619022 -11.522 7 11 8 1.00 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 50.3 Open pose
1784 7.322761670305217 -0.577814 -18.0294 4 13 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 18.0 Open pose
1786 7.8404161504482355 -0.489006 -13.7238 7 7 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 37.8 Open pose
1787 9.03616053002429 -0.590656 -14.175 8 11 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 41.9 Open pose
1782 9.902278180314955 -0.802503 -18.6827 9 14 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 37.6 Open pose
T15 — T15 7 poses · report dockmulti_91311c650f2e_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
3160 8.767937290115395 -0.697321 -12.7011 6 15 9 0.69 - - - - no geometry warning; 14 clashes; 17 protein contact clashes; high strain Δ 35.1 Open pose
3163 7.822885735839338 -0.73556 -17.8161 4 15 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 47.1 Open pose
3159 8.411444974025983 -0.773706 -22.989 7 17 6 0.46 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 41.2 Open pose
3158 8.536688175904015 -0.730265 -15.9603 7 13 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 27.6 Open pose
3161 8.637492496517854 -0.72337 -15.6539 10 17 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 56.7 Open pose
3162 10.46717236152207 -0.599199 -14.3565 4 16 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 26.6 Open pose
3164 13.066728051042078 -0.731 -14.6911 5 17 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 50.1 Open pose
T13 — T13 8 poses · report dockmulti_91311c650f2e_T13
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
1284 9.85179150053064 -0.983283 -23.5196 16 22 15 0.79 0.67 0.71 0.71 - no geometry warning; 15 clashes; 20 protein contact clashes; high strain Δ 41.3 Open pose
1280 8.997939519386627 -1.00788 -22.242 13 20 15 0.79 0.33 0.57 0.57 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 45.7 Open pose
1281 9.399523811169527 -0.947312 -17.127 13 22 16 0.84 0.33 0.43 0.57 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 50.8 Open pose
1278 9.782975491762757 -1.01011 -29.4453 16 24 16 0.84 0.56 0.57 0.57 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 39.0 Open pose
1277 12.347568068203564 -0.933548 -20.8237 16 23 16 0.84 0.56 0.57 0.57 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 53.7 Open pose
1283 12.715725545062385 -0.980705 -23.9407 16 23 16 0.84 0.56 0.57 0.57 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 51.2 Open pose
1279 12.868678692629699 -0.786475 -17.5772 15 22 16 0.84 0.56 0.57 0.57 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 40.2 Open pose
1282 13.669630427519559 -0.861208 -20.8788 16 21 14 0.74 0.67 0.57 0.57 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 46.1 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.