FAIRMol

NMT-TY0624

ID 173

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (35)
2D structure

SMILES: Nc1ccc(S(=O)(=O)Nc2c(N)[nH]c(SC3CCCCC3)nc2=O)cc1

Formula: C16H21N5O3S2 | MW: 395.5100000000003

LogP: 2.1599000000000004 | TPSA: 143.96

HBA/HBD: 7/4 | RotB: 5

InChIKey: VOPWFDOMFBNOBA-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic Ionizable base ×2

Functional group

Primary amine ×2 Sulfonamide Sulfide

Ring system

Benzene Pyrimidine Cyclohexane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.240650-
DOCK_BASE_INTER_RANK-1.048720-
DOCK_BASE_INTER_RANK-0.800187-
DOCK_BASE_INTER_RANK-0.789524-
DOCK_BASE_INTER_RANK-0.761361-
DOCK_BASE_INTER_RANK-0.872696-
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_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.442784-
DOCK_FINAL_RANK4.048284-
DOCK_FINAL_RANK6.100470-
DOCK_FINAL_RANK4.897195-
DOCK_FINAL_RANK4.411928-
DOCK_FINAL_RANK5.863655-
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:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER871-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.646844-
DOCK_MAX_CLASH_OVERLAP0.658103-
DOCK_MAX_CLASH_OVERLAP0.660484-
DOCK_MAX_CLASH_OVERLAP0.660544-
DOCK_MAX_CLASH_OVERLAP0.646809-
DOCK_MAX_CLASH_OVERLAP0.650616-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT5-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT7-
DOCK_PRE_RANK3.446824-
DOCK_PRE_RANK3.442049-
DOCK_PRE_RANK4.906544-
DOCK_PRE_RANK4.079808-
DOCK_PRE_RANK3.425936-
DOCK_PRE_RANK4.189025-
DOCK_PRIMARY_POSE_ID2169-
DOCK_PRIMARY_POSE_ID5564-
DOCK_PRIMARY_POSE_ID21644-
DOCK_PRIMARY_POSE_ID33738-
DOCK_PRIMARY_POSE_ID37663-
DOCK_PRIMARY_POSE_ID43548-
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_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER44;A:SER86;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ASN208;B:ASN245;B:GLY246;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ARG74;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:SER87;A:TYR210;A: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-
DOCK_SCAFFOLDO=c1nc(SC2CCCCC2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SC2CCCCC2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SC2CCCCC2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SC2CCCCC2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SC2CCCCC2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SC2CCCCC2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-32.949200-
DOCK_SCORE-26.717100-
DOCK_SCORE-20.435200-
DOCK_SCORE-20.508400-
DOCK_SCORE-19.741700-
DOCK_SCORE-21.523900-
DOCK_SCORE_INTER-32.256800-
DOCK_SCORE_INTER-27.266600-
DOCK_SCORE_INTER-20.804900-
DOCK_SCORE_INTER-20.527600-
DOCK_SCORE_INTER-19.795400-
DOCK_SCORE_INTER-22.690100-
DOCK_SCORE_INTER_KCAL-7.704408-
DOCK_SCORE_INTER_KCAL-6.512518-
DOCK_SCORE_INTER_KCAL-4.969167-
DOCK_SCORE_INTER_KCAL-4.902935-
DOCK_SCORE_INTER_KCAL-4.728052-
DOCK_SCORE_INTER_KCAL-5.419440-
DOCK_SCORE_INTER_NORM-1.240650-
DOCK_SCORE_INTER_NORM-1.048720-
DOCK_SCORE_INTER_NORM-0.800187-
DOCK_SCORE_INTER_NORM-0.789524-
DOCK_SCORE_INTER_NORM-0.761361-
DOCK_SCORE_INTER_NORM-0.872696-
DOCK_SCORE_INTRA-0.692420-
DOCK_SCORE_INTRA0.549539-
DOCK_SCORE_INTRA0.369687-
DOCK_SCORE_INTRA0.019221-
DOCK_SCORE_INTRA0.053652-
DOCK_SCORE_INTRA1.166220-
DOCK_SCORE_INTRA_KCAL-0.165382-
DOCK_SCORE_INTRA_KCAL0.131255-
DOCK_SCORE_INTRA_KCAL0.088298-
DOCK_SCORE_INTRA_KCAL0.004591-
DOCK_SCORE_INTRA_KCAL0.012815-
DOCK_SCORE_INTRA_KCAL0.278547-
DOCK_SCORE_INTRA_NORM-0.026631-
DOCK_SCORE_INTRA_NORM0.021136-
DOCK_SCORE_INTRA_NORM0.014219-
DOCK_SCORE_INTRA_NORM0.000739-
DOCK_SCORE_INTRA_NORM0.002064-
DOCK_SCORE_INTRA_NORM0.044855-
DOCK_SCORE_KCAL-7.869785-
DOCK_SCORE_KCAL-6.381272-
DOCK_SCORE_KCAL-4.880866-
DOCK_SCORE_KCAL-4.898349-
DOCK_SCORE_KCAL-4.715226-
DOCK_SCORE_KCAL-5.140897-
DOCK_SCORE_NORM-1.267280-
DOCK_SCORE_NORM-1.027580-
DOCK_SCORE_NORM-0.785969-
DOCK_SCORE_NORM-0.788784-
DOCK_SCORE_NORM-0.759297-
DOCK_SCORE_NORM-0.827841-
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_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC16H21N5O3S2-
DOCK_SOURCE_FORMULAC16H21N5O3S2-
DOCK_SOURCE_FORMULAC16H21N5O3S2-
DOCK_SOURCE_FORMULAC16H21N5O3S2-
DOCK_SOURCE_FORMULAC16H21N5O3S2-
DOCK_SOURCE_FORMULAC16H21N5O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.159900-
DOCK_SOURCE_LOGP2.402570-
DOCK_SOURCE_LOGP2.159900-
DOCK_SOURCE_LOGP2.159900-
DOCK_SOURCE_LOGP2.159900-
DOCK_SOURCE_LOGP2.159900-
DOCK_SOURCE_MW395.510000-
DOCK_SOURCE_MW395.510000-
DOCK_SOURCE_MW395.510000-
DOCK_SOURCE_MW395.510000-
DOCK_SOURCE_MW395.510000-
DOCK_SOURCE_MW395.510000-
DOCK_SOURCE_NAMENMT-TY0624-
DOCK_SOURCE_NAMENMT-TY0624-
DOCK_SOURCE_NAMENMT-TY0624-
DOCK_SOURCE_NAMENMT-TY0624-
DOCK_SOURCE_NAMENMT-TY0624-
DOCK_SOURCE_NAMENMT-TY0624-
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_TPSA143.960000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA143.960000-
DOCK_STRAIN_DELTA28.599326-
DOCK_STRAIN_DELTA22.103930-
DOCK_STRAIN_DELTA31.898762-
DOCK_STRAIN_DELTA25.623118-
DOCK_STRAIN_DELTA28.433203-
DOCK_STRAIN_DELTA39.910489-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT18-
EXACT_MASS395.108581532Da
FORMULAC16H21N5O3S2-
HBA7-
HBD4-
LOGP2.1599000000000004-
MOL_WEIGHT395.5100000000003g/mol
QED_SCORE0.448318677834814-
ROTATABLE_BONDS5-
TPSA143.96A^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
T03 T03 dockmulti_91311c650f2e_T03 7
native pose available
 4.048284375854253 -26.7171 13 0.65 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 4
native pose available
 4.411928249062233 -19.7417 11 0.92 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 6
native pose available
 4.442783755514541 -32.9492 10 0.48 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 5
native pose available
 4.897195432959876 -20.5084 8 0.62 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 7
native pose available
 5.863654542825484 -21.5239 9 0.69 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 6
native pose available
 6.100469721375786 -20.4352 12 0.67 - Best pose
T03 — T03 7 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
2246 4.048284375854253 -1.04872 -26.7171 9 18 13 0.65 0.57 0.80 0.80 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 22.1 Open pose
2243 4.288052778846944 -1.25519 -32.5296 10 15 11 0.55 0.57 0.80 0.80 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 29.3 Open pose
2244 5.120049347332111 -1.13034 -27.6215 7 17 12 0.60 0.57 0.80 0.80 - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 34.4 Open pose
2247 8.45954992657555 -0.991147 -25.6155 3 18 18 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 27.9 Open pose
2245 11.062695961720653 -0.982108 -24.8924 7 16 12 0.60 0.14 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 46.1 Open pose
2241 11.877691447868813 -0.88272 -22.3576 7 12 9 0.45 0.29 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 4 protein clashes; high strain Δ 29.1 Open pose
2242 13.066560835282246 -0.935063 -24.6437 9 10 7 0.35 0.29 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 26.3 Open pose
T16 — T16 4 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
3022 4.411928249062233 -0.761361 -19.7417 7 14 11 0.92 - - - - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 28.4 Open pose
3019 8.25900240591614 -0.86464 -22.829 8 13 10 0.83 - - - - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 28.0 Open pose
3021 8.349033091817553 -0.699228 -18.428 4 11 6 0.50 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 32.7 Open pose
3020 9.005529018556219 -0.872118 -21.6077 9 12 9 0.75 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 34.2 Open pose
T02 — T02 6 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
2169 4.442783755514541 -1.24065 -32.9492 6 14 10 0.48 0.00 0.20 0.20 - no geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 28.6 Open pose
2164 4.4846661669201096 -1.15783 -29.1433 7 16 12 0.57 0.60 0.80 0.80 - no geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 25.6 Open pose
2166 5.848429616560858 -0.893291 -18.6428 4 16 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 36.8 Open pose
2168 7.532207452291618 -0.875071 -26.4129 1 16 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 28.1 Open pose
2167 7.666458623302066 -1.11884 -28.4951 8 16 12 0.57 0.60 0.80 0.80 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 33.3 Open pose
2165 8.696303748043917 -1.1187 -31.7533 7 16 13 0.62 0.60 0.80 0.80 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 27.1 Open pose
T15 — T15 5 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
2896 4.897195432959876 -0.789524 -20.5084 7 14 8 0.62 - - - - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 25.6 Open pose
2898 5.567628012450031 -1.02037 -26.076 10 16 10 0.77 - - - - no geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 36.3 Open pose
2900 6.090771536952399 -1.01413 -25.7765 4 15 9 0.69 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 30.6 Open pose
2899 6.4583617072633634 -0.946639 -25.5693 10 16 10 0.77 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 29.3 Open pose
2897 6.567787229344296 -0.913988 -24.7978 10 15 11 0.85 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 26.8 Open pose
T18 — T18 7 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
1461 5.863654542825484 -0.872696 -21.5239 4 14 9 0.69 - - - - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 39.9 Open pose
1464 6.539291133162575 -0.870731 -22.5441 5 14 8 0.62 - - - - no geometry warning; 12 clashes; 12 protein contact clashes; high strain Δ 31.8 Open pose
1458 5.745729076697848 -0.801159 -21.4331 2 10 8 0.62 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 31.8 Open pose
1459 5.9583376681157905 -0.873591 -23.2439 4 10 8 0.62 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 35.2 Open pose
1462 7.374974849858531 -0.87158 -21.8899 4 10 8 0.62 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 42.8 Open pose
1460 8.250298486736646 -0.810949 -21.845 6 14 8 0.62 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 25.8 Open pose
1463 8.30609404017182 -0.871073 -22.9384 6 14 8 0.62 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 26.6 Open pose
T11 — T11 6 poses · report dockmulti_91311c650f2e_T11
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
1128 6.100469721375786 -0.800187 -20.4352 5 17 12 0.67 0.20 0.20 0.25 - no geometry warning; 11 clashes; 11 protein contact clashes; high strain Δ 31.9 Open pose
1131 5.991267438796109 -0.874346 -22.6627 2 18 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 24.3 Open pose
1127 6.110039055256233 -0.98969 -26.0458 5 18 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 33.2 Open pose
1130 6.5949362923053165 -0.998085 -25.5439 8 18 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 36.4 Open pose
1129 8.254242531058082 -0.930814 -19.3027 6 16 11 0.61 0.20 0.20 0.25 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 41.2 Open pose
1132 8.411366486225013 -0.892958 -25.4658 2 16 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 24.7 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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