FAIRMol

Z56902329

ID 2022

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (80)
2D structure

SMILES: CC/N=c1\scc(-c2ccc(Br)cc2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C18H16BrN3O3S | MW: 434.3150000000001

LogP: 3.898700000000003 | TPSA: 90.34

HBA/HBD: 6/3 | RotB: 4

InChIKey: NORXWJVICYRKAB-BTGOFOGLSA-N

Recognized patterns

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

Bio motif

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

Functional group

Phenol ×3 Bromine Imine

Ring system

Benzene ×2 Thiazole
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.636138-
DOCK_BASE_INTER_RANK-0.700611-
DOCK_BASE_INTER_RANK-0.774604-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.332524-
DOCK_FINAL_RANK3.740616-
DOCK_FINAL_RANK4.388605-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:LEU1361-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3701-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613548-
DOCK_MAX_CLASH_OVERLAP0.613429-
DOCK_MAX_CLASH_OVERLAP0.612915-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT32-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK3.487723-
DOCK_PRE_RANK3.067505-
DOCK_PRE_RANK3.620755-
DOCK_PRIMARY_POSE_ID19248-
DOCK_PRIMARY_POSE_ID29590-
DOCK_PRIMARY_POSE_ID37971-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ARG116;A:ARG140;A:ARG144;A:HIS105;A:HIS14;A:HIS141;A:LEU136;A:SER46-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:THR241;A:TYR370;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:GLY214;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_SCAFFOLDN=c1scc(-c2ccccc2)n1N=Cc1ccccc1-
DOCK_SCAFFOLDN=c1scc(-c2ccccc2)n1N=Cc1ccccc1-
DOCK_SCAFFOLDN=c1scc(-c2ccccc2)n1N=Cc1ccccc1-
DOCK_SCORE-16.075000-
DOCK_SCORE-17.231700-
DOCK_SCORE-21.299100-
DOCK_SCORE_INTER-16.539600-
DOCK_SCORE_INTER-18.215900-
DOCK_SCORE_INTER-20.139700-
DOCK_SCORE_INTER_KCAL-3.950417-
DOCK_SCORE_INTER_KCAL-4.350795-
DOCK_SCORE_INTER_KCAL-4.810287-
DOCK_SCORE_INTER_NORM-0.636138-
DOCK_SCORE_INTER_NORM-0.700611-
DOCK_SCORE_INTER_NORM-0.774604-
DOCK_SCORE_INTRA0.464553-
DOCK_SCORE_INTRA0.984224-
DOCK_SCORE_INTRA-1.159360-
DOCK_SCORE_INTRA_KCAL0.110957-
DOCK_SCORE_INTRA_KCAL0.235078-
DOCK_SCORE_INTRA_KCAL-0.276908-
DOCK_SCORE_INTRA_NORM0.017867-
DOCK_SCORE_INTRA_NORM0.037855-
DOCK_SCORE_INTRA_NORM-0.044591-
DOCK_SCORE_KCAL-3.839449-
DOCK_SCORE_KCAL-4.115723-
DOCK_SCORE_KCAL-5.087205-
DOCK_SCORE_NORM-0.618270-
DOCK_SCORE_NORM-0.662756-
DOCK_SCORE_NORM-0.819194-
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_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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC18H16BrN3O3S-
DOCK_SOURCE_FORMULAC18H16BrN3O3S-
DOCK_SOURCE_FORMULAC18H16BrN3O3S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP3.898700-
DOCK_SOURCE_LOGP3.898700-
DOCK_SOURCE_LOGP3.898700-
DOCK_SOURCE_MW434.315000-
DOCK_SOURCE_MW434.315000-
DOCK_SOURCE_MW434.315000-
DOCK_SOURCE_NAMEZ56902329-
DOCK_SOURCE_NAMEZ56902329-
DOCK_SOURCE_NAMEZ56902329-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA90.340000-
DOCK_SOURCE_TPSA90.340000-
DOCK_SOURCE_TPSA90.340000-
DOCK_STRAIN_DELTA26.080019-
DOCK_STRAIN_DELTA23.218509-
DOCK_STRAIN_DELTA24.797501-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT10-
DOCK_TARGETT14-
DOCK_TARGETT16-
EXACT_MASS433.00957447200005Da
FORMULAC18H16BrN3O3S-
HBA6-
HBD3-
LOGP3.898700000000003-
MOL_WEIGHT434.3150000000001g/mol
QED_SCORE0.4298944051384972-
ROTATABLE_BONDS4-
TPSA90.34A^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
T14 T14 dockmulti_91311c650f2e_T14 32
native pose available
 3.740615649385815 -17.2317 7 0.47 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 16
native pose available
 4.332524421597759 -16.075 6 0.35 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 32
native pose available
 4.388605278848708 -21.2991 6 0.50 - Best pose
T14 — T14 32 poses · report dockmulti_91311c650f2e_T14
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
1569 3.740615649385815 -0.700611 -17.2317 5 11 7 0.47 0.17 0.20 0.20 - no geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 23.2 Open pose
1576 4.595182231913062 -0.532859 -14.9543 9 8 6 0.40 0.67 0.60 0.60 - no geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 25.4 Open pose
1556 4.704696546625208 -0.8598 -19.9592 10 10 6 0.40 0.00 0.20 0.20 - no geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 31.1 Open pose
1557 4.85598064814934 -0.722727 -17.8205 6 11 7 0.47 0.17 0.20 0.20 - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 31.9 Open pose
1568 4.857061536874485 -0.624872 -16.1602 8 10 6 0.40 0.17 0.20 0.20 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 30.1 Open pose
1555 5.017953623834281 -0.939079 -20.9002 7 13 8 0.53 0.17 0.20 0.20 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 34.9 Open pose
1571 5.0523232491614 -0.730202 -21.9562 8 11 8 0.53 0.17 0.40 0.40 - no geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 28.2 Open pose
1580 5.2838469331316 -0.920852 -20.3194 7 12 6 0.40 0.00 0.20 0.20 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 37.3 Open pose
1575 5.3728732116727365 -0.812768 -23.0853 7 11 5 0.33 0.17 0.20 0.20 - no geometry warning; 8 clashes; 12 protein contact clashes; high strain Δ 25.2 Open pose
1552 5.158240593248441 -1.05492 -26.5308 8 10 6 0.40 0.17 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 33.3 Open pose
1574 5.334291062926862 -0.858673 -23.2074 7 12 8 0.53 0.33 0.60 0.60 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 20.5 Open pose
1561 5.976885032384615 -0.739746 -18.6049 6 12 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 36.4 Open pose
1558 6.099675796994765 -0.897177 -25.3401 8 10 7 0.47 0.33 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 29.6 Open pose
1578 6.690862398845453 -0.813113 -18.9265 9 12 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 24.9 Open pose
1560 7.128705421057197 -0.685155 -20.633 8 12 6 0.40 0.17 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 38.1 Open pose
1565 7.158401352806412 -0.915857 -23.2692 7 12 6 0.40 0.17 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 42.7 Open pose
1579 7.285521240862466 -0.720548 -18.2682 6 10 5 0.33 0.00 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 35.8 Open pose
1553 7.374304052005045 -1.02711 -26.9624 8 11 7 0.47 0.17 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 44.3 Open pose
1572 7.590749807212182 -0.863934 -23.8021 8 12 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 29.6 Open pose
1562 7.698266339689611 -0.814862 -21.0744 8 9 7 0.47 0.33 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 41.8 Open pose
1551 7.9114965692469505 -0.974628 -24.645 8 11 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 34.9 Open pose
1570 8.057171190217076 -0.782274 -20.2833 7 11 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 29.5 Open pose
1567 8.377626462853902 -0.91579 -25.6188 6 11 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 29.6 Open pose
1563 9.17906652811137 -0.768147 -22.0762 6 9 7 0.47 0.33 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 44.8 Open pose
1554 55.57298851836428 -1.07306 -22.9123 8 13 8 0.53 0.17 0.20 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
1559 55.83967960254794 -1.04583 -27.3292 8 10 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
1581 56.37973761934715 -0.72482 -17.8169 4 12 8 0.53 0.00 0.20 0.40 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
1550 56.83604569208312 -0.945723 -25.8814 6 12 9 0.60 0.17 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
1573 57.055397878107854 -0.598671 -14.6853 6 10 8 0.53 0.33 0.40 0.60 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
1566 57.7702155633317 -0.909287 -22.5147 6 13 9 0.60 0.17 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
1564 57.84455547919235 -0.913379 -25.9295 8 12 8 0.53 0.00 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
1577 57.92653256103645 -0.694912 -16.5472 5 12 8 0.53 0.17 0.20 0.40 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
T10 — T10 16 poses · report dockmulti_91311c650f2e_T10
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
1442 4.332524421597759 -0.636138 -16.075 10 8 6 0.35 0.23 0.27 0.36 - no geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 26.1 Open pose
1435 5.083493255279274 -0.715041 -16.8298 11 10 7 0.41 0.38 0.55 0.55 - no geometry warning; 10 clashes; 10 protein contact clashes; high strain Δ 21.8 Open pose
1429 5.124683023353633 -0.620694 -17.7263 10 7 5 0.29 0.31 0.27 0.36 - no geometry warning; 10 clashes; 9 protein contact clashes; high strain Δ 23.6 Open pose
1441 5.324301039376212 -0.591228 -14.8649 9 8 7 0.41 0.23 0.27 0.36 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 33.2 Open pose
1439 5.370927211648651 -0.690687 -15.5849 11 9 7 0.41 0.38 0.55 0.55 - no geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 29.4 Open pose
1427 5.335305944205086 -0.783889 -17.3468 7 13 12 0.71 0.23 0.18 0.18 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 37.9 Open pose
1428 6.190896703170713 -0.941479 -19.4368 7 16 14 0.82 0.46 0.45 0.45 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 39.9 Open pose
1432 6.194889872277146 -0.924382 -20.4264 10 14 13 0.76 0.54 0.55 0.55 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 36.4 Open pose
1431 6.788613850896671 -0.652379 -14.7888 9 9 7 0.41 0.38 0.36 0.36 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 25.9 Open pose
1437 6.940975070514839 -0.568768 -15.0596 8 10 7 0.41 0.23 0.18 0.27 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 23.9 Open pose
1436 8.619275532909267 -0.906854 -22.3294 9 15 14 0.82 0.46 0.45 0.45 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 29.6 Open pose
1434 10.078420794378507 -0.766516 -18.693 10 15 14 0.82 0.46 0.45 0.45 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 33.9 Open pose
1440 59.13737805109822 -0.848301 -22.2924 7 14 13 0.76 0.38 0.45 0.45 - yes excluded; geometry warning; 8 clashes; 4 protein clashes Open pose
1438 59.16338243137019 -0.696706 -20.1634 11 14 13 0.76 0.54 0.55 0.55 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
1433 59.692953655970314 -0.625106 -14.2563 9 8 7 0.41 0.31 0.27 0.36 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
1430 63.079501725733905 -0.739944 -18.2378 11 13 12 0.71 0.31 0.27 0.36 - yes excluded; geometry warning; 9 clashes; 5 protein clashes Open pose
T16 — T16 32 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
3330 4.388605278848708 -0.774604 -21.2991 3 14 6 0.50 - - - - no geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 24.8 Open pose
3316 4.881331845828735 -0.852881 -18.4754 5 15 7 0.58 - - - - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 44.3 Open pose
3320 5.158003471053881 -0.730439 -19.722 4 13 9 0.75 - - - - no geometry warning; 8 clashes; 11 protein contact clashes; high strain Δ 25.4 Open pose
3333 5.254554597286731 -0.743673 -18.9342 4 14 9 0.75 - - - - no geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 38.9 Open pose
3307 5.572618513239423 -0.797199 -19.2103 3 12 7 0.58 - - - - no geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 34.1 Open pose
3304 5.631164043919361 -0.77022 -21.6124 7 12 8 0.67 - - - - no geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 47.0 Open pose
3328 6.340508895342108 -0.786907 -19.2777 4 11 7 0.58 - - - - no geometry warning; 9 clashes; 13 protein contact clashes; high strain Δ 32.3 Open pose
3329 5.832786860159516 -0.722451 -19.1167 3 10 5 0.42 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 26.1 Open pose
3312 6.233368627913111 -0.714394 -16.466 3 13 9 0.75 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 29.7 Open pose
3314 6.476426829436139 -0.754554 -20.3901 5 16 7 0.58 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 26.1 Open pose
3334 6.6499452503427925 -0.713103 -21.3257 5 13 6 0.50 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 24.1 Open pose
3313 6.8227457916184004 -0.869714 -25.1986 5 12 7 0.58 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 25.1 Open pose
3303 6.930574077026549 -0.858485 -21.6114 4 14 8 0.67 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 38.4 Open pose
3326 7.038368114279217 -0.718537 -19.5464 5 14 7 0.58 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 36.4 Open pose
3324 7.437508964779533 -0.706928 -12.4563 2 15 9 0.75 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 39.8 Open pose
3323 7.437848381385832 -0.775263 -18.027 2 11 7 0.58 - - - - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 25.8 Open pose
3310 7.518631143971504 -0.864625 -20.6343 7 17 8 0.67 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 30.7 Open pose
3332 7.594635344003248 -0.774842 -18.8208 5 11 7 0.58 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 30.7 Open pose
3308 7.595557225951188 -0.938909 -18.0178 4 12 6 0.50 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 47.6 Open pose
3321 7.774238669810213 -0.673102 -18.6188 6 13 8 0.67 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 33.2 Open pose
3318 8.018501233355067 -0.777188 -22.641 8 14 7 0.58 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 44.3 Open pose
3306 8.346889527200034 -0.745026 -20.9908 7 10 8 0.67 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 46.3 Open pose
3317 8.937391872711748 -0.835106 -22.9881 5 12 7 0.58 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 37.3 Open pose
3319 9.454768373584232 -0.862839 -15.5081 6 13 7 0.58 - - - - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 26.4 Open pose
3311 56.22653206218807 -0.740753 -19.7767 5 15 8 0.67 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
3305 56.6508166162734 -0.786521 -23.0032 6 14 7 0.58 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
3309 56.672341501921906 -0.752029 -18.7126 6 12 9 0.75 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
3327 57.624692670420046 -0.772329 -21.6226 3 13 9 0.75 - - - - yes excluded; geometry warning; 8 clashes; 3 protein clashes Open pose
3331 58.32970534971856 -0.809597 -14.5533 6 11 6 0.50 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
3315 58.43881974663782 -0.745537 -17.8702 6 12 5 0.42 - - - - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
3322 58.792693433054566 -0.774452 -22.8743 5 12 8 0.67 - - - - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
3325 58.833510735902934 -0.8577 -20.7148 6 13 8 0.67 - - - - yes excluded; geometry warning; 8 clashes; 4 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ 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.